8060 lines
526 KiB
Plaintext
8060 lines
526 KiB
Plaintext
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyrazine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 17/05/2021 24:08:59
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : pyrazine
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Task server running : tcp://10.131.9.75:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000303 s ] [ CPU TIME: 0.030012 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047933 s ] [ CPU TIME: 0.317157 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054387 s ] [ CPU TIME: 1.137905 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 : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071094 s ] [ CPU TIME: 3.260331 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109618 s ] [ CPU TIME: 8.151582 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116075 s ] [ CPU TIME: 8.963780 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117026 s ] [ CPU TIME: 9.084918 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117920 s ] [ CPU TIME: 9.198965 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129835 s ] [ CPU TIME: 10.674737 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135885 s ] [ CPU TIME: 11.426632 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149611 s ] [ CPU TIME: 13.121690 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150912 s ] [ CPU TIME: 13.289446 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155246 s ] [ CPU TIME: 13.832322 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.746254 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220243 s ] [ CPU TIME: 18.564160 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223578 s ] [ CPU TIME: 18.838051 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327637 s ] [ CPU TIME: 32.021132 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.332653 s ] [ CPU TIME: 32.659114 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337254 s ] [ CPU TIME: 33.244490 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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N 7.000000 -1.410893 0.000000 0.000000
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N 7.000000 1.410893 0.000000 0.000000
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C 6.000000 -0.695926 1.128146 0.000000
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C 6.000000 -0.695926 -1.128146 0.000000
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C 6.000000 0.695926 1.128146 0.000000
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C 6.000000 0.695926 -1.128146 0.000000
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H 1.000000 -1.244806 2.057184 0.000000
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H 1.000000 -1.244806 -2.057184 0.000000
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H 1.000000 1.244806 2.057184 0.000000
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H 1.000000 1.244806 -2.057184 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0791 Angstrom
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Sorting the map
|
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AO integrals provided:
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Size of AO map : 113.836784362793 MB
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Number of AO integrals : 9730229
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cpu time : 391.928899000000 s
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wall time : 3.46627187728882 s ( x 113.069289679190 )
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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 : 0.157764 GB ] [ VIRT MEM : 8.943295 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.577710 s ] [ CPU TIME: 400.130065 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.087643 GB ] [ VIRT MEM : 12.823689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.702431 s ] [ CPU TIME: 413.556320 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 1.087643 GB ] [ VIRT MEM : 12.823689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.703402 s ] [ CPU TIME: 413.683787 s ] <<<<< ..
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39.09091 % in 2.73151302337646 s 121.786685943604 MB
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||
|
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Molecular integrals provided:
|
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Size of MO map 121.786685943604 MB
|
||
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Number of MO integrals: 7820546
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||
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cpu time : 324.561064000000 s
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wall time : 3.13394880294800 s ( x 103.562975787829 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 0.445812 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 6.740627 s ] [ CPU TIME: 728.539598 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.445812 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 6.745841 s ] [ CPU TIME: 729.206150 s ] <<<<< ..
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||
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||
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* mo_label Natural
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* Number of determinants 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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||
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|
||
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.. >>>>> [ RES MEM : 0.445869 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 6.768224 s ] [ CPU TIME: 732.049648 s ] <<<<< ..
|
||
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||
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
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|
||
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.. >>>>> [ RES MEM : 0.445869 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 6.772732 s ] [ CPU TIME: 732.622479 s ] <<<<< ..
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||
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|
||
|
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* Dimension of the psi arrays 100000
|
||
|
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.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
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|
||
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.. >>>>> [ RES MEM : 0.448841 GB ] [ VIRT MEM : 9.332569 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 6.781093 s ] [ CPU TIME: 733.687091 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 0.449585 GB ] [ VIRT MEM : 9.336479 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.814032 s ] [ CPU TIME: 737.870592 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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||
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|
||
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.. >>>>> [ RES MEM : 0.449585 GB ] [ VIRT MEM : 9.336479 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 6.817261 s ] [ CPU TIME: 738.280796 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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||
|
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|
||
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.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 7.013305 s ] [ CPU TIME: 763.369771 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.014139 s ] [ CPU TIME: 763.479444 s ] <<<<< ..
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||
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|
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
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|
||
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.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 7.034823 s ] [ CPU TIME: 765.657996 s ] <<<<< ..
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||
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||
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
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|
||
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.. >>>>> [ RES MEM : 1.464386 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 7.130705 s ] [ CPU TIME: 776.845473 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 1.464523 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 7.194914 s ] [ CPU TIME: 785.067409 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 1.464523 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.195787 s ] [ CPU TIME: 785.178913 s ] <<<<< ..
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||
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|
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
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|
||
|
|
.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 7.268469 s ] [ CPU TIME: 794.475477 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.269503 s ] [ CPU TIME: 794.607687 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.269750 s ] [ CPU TIME: 794.639361 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 209.0820441706551
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.272782 s ] [ CPU TIME: 795.024939 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471550 GB ] [ VIRT MEM : 11.526535 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.294249 s ] [ CPU TIME: 797.752832 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.526669 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.360686 s ] [ CPU TIME: 806.175860 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.361883 s ] [ CPU TIME: 806.330792 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.362619 s ] [ CPU TIME: 806.423671 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.363616 s ] [ CPU TIME: 806.550834 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.364381 s ] [ CPU TIME: 806.650657 s ] <<<<< ..
|
||
|
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|
||
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.365342 s ] [ CPU TIME: 806.771778 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.366290 s ] [ CPU TIME: 806.892493 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.371536 s ] [ CPU TIME: 807.558953 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.372646 s ] [ CPU TIME: 807.698814 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.373488 s ] [ CPU TIME: 807.809713 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519226 GB ] [ VIRT MEM : 11.588306 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.383989 s ] [ CPU TIME: 809.109981 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519226 GB ] [ VIRT MEM : 11.588306 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.390791 s ] [ CPU TIME: 809.975836 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.7000901280694
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 1
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.978040 s ] [ CPU TIME: 843.754875 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.978980 s ] [ CPU TIME: 843.755157 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.980274 s ] [ CPU TIME: 843.899256 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.981276 s ] [ CPU TIME: 844.028108 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1
|
||
|
|
* Number of unique alpha determinants 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.519917 GB ] [ VIRT MEM : 11.597477 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.982080 s ] [ CPU TIME: 844.132296 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.520138 GB ] [ VIRT MEM : 11.604469 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.983537 s ] [ CPU TIME: 844.317968 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.7000901280694
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of active MOs 98
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.525452 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.040079 s ] [ CPU TIME: 849.624538 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.173546 s ] [ CPU TIME: 866.706366 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.174648 s ] [ CPU TIME: 866.849090 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.175455 s ] [ CPU TIME: 866.953642 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.176374 s ] [ CPU TIME: 867.070149 s ] <<<<< ..
|
||
|
|
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.212936628562739
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio -0.4743620310700456E-02
|
||
|
|
|
||
|
|
Summary at N_det = 1
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.70009013
|
||
|
|
# PT2 -0.75039137 0.00000000
|
||
|
|
# rPT2 -0.61865669 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.45048149 0.00000000
|
||
|
|
# E+rPT2 -263.31874682 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -262.700090128069
|
||
|
|
Variance = 2.77233969329431 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.461450570010200 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.750391365789856 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.618656694933047 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.450481493859 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.318746823002 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.526096 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.538151 s ] [ CPU TIME: 870.264870 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1031.96121310140
|
||
|
|
Vee = 297.553908629950
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.625170172721
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.538937 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.562139 s ] [ CPU TIME: 873.231660 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.566505 s ] [ CPU TIME: 873.779392 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.571532 s ] [ CPU TIME: 874.412193 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.989569 s ] [ CPU TIME: 927.486811 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.540379 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.008469 s ] [ CPU TIME: 929.887432 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.7312433969304
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 5
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.540401 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.143665 s ] [ CPU TIME: 947.066696 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 5
|
||
|
|
* Number of unique alpha determinants 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.540401 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.144116 s ] [ CPU TIME: 947.130550 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.7312433969304
|
||
|
|
* Estimated memory/thread (Gb) 0.7450580596923828E-06
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.198809500633319
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4551372680692926E-01
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.73124340
|
||
|
|
# PT2 -0.70978376 0.00000000
|
||
|
|
# rPT2 -0.59207385 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.44102716 0.00000000
|
||
|
|
# E+rPT2 -263.32331725 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -262.731243396930
|
||
|
|
Variance = 2.66401873954730 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.445880590106050 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.709783758978733 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.592073852103909 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.441027155909 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.323317249034 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1031.99982054911
|
||
|
|
Vee = 297.506657639567
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.679875341962
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6187 -263.42511335
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551018 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.032861 s ] [ CPU TIME: 1037.801642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.7657013222868
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 10
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551098 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.863072 s ] [ CPU TIME: 1106.208427 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 10
|
||
|
|
* Number of unique alpha determinants 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551098 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.863511 s ] [ CPU TIME: 1106.266152 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.7657013222868
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-05
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.185789606052951
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9979968185410931E-01
|
||
|
|
|
||
|
|
Summary at N_det = 10
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.76570132
|
||
|
|
# PT2 -0.67053048 0.00000000
|
||
|
|
# rPT2 -0.56547172 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.43623181 0.00000000
|
||
|
|
# E+rPT2 -263.33117304 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -262.765701322287
|
||
|
|
Variance = 2.55246312748954 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.431033184398778 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.670530482962917 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.565471715673796 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.436231805250 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.331173037961 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.04356405006
|
||
|
|
Vee = 297.459869501729
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.735949055391
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5921 -263.49816062
|
||
|
|
-0.6187 -263.46274827
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.555897 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.420860 s ] [ CPU TIME: 1154.475751 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.7912299004217
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 20
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.555973 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.245751 s ] [ CPU TIME: 1232.516298 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 20
|
||
|
|
* Number of unique alpha determinants 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.555973 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.246420 s ] [ CPU TIME: 1232.610954 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.7912299004217
|
||
|
|
* Estimated memory/thread (Gb) 0.2980232238769531E-05
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.175316632253413
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1391508094630310
|
||
|
|
|
||
|
|
Summary at N_det = 20
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.79122990
|
||
|
|
# PT2 -0.64144309 0.00000000
|
||
|
|
# rPT2 -0.54576194 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.43267299 0.00000000
|
||
|
|
# E+rPT2 -263.33699184 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -262.791229900422
|
||
|
|
Variance = 2.47568729942230 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.418708290165615 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.641443088663611 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.545761942833894 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.432672989085 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.336991843256 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.04004087000
|
||
|
|
Vee = 297.410180720876
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.756586078045
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5655 -263.49811407
|
||
|
|
-0.5921 -263.49814131
|
||
|
|
-0.6187 -263.47492923
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.557758 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.455764 s ] [ CPU TIME: 1403.950931 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.8230739762452
|
||
|
|
* S^2 of state 1 0.7765898659463816E-03
|
||
|
|
* Saved determinants 40
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.557835 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16.374856 s ] [ CPU TIME: 1465.114781 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 35
|
||
|
|
* Number of unique alpha determinants 35
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.557835 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16.375306 s ] [ CPU TIME: 1465.174935 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.8230739762452
|
||
|
|
* Estimated memory/thread (Gb) 0.5960464477539062E-05
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.164628319878204
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1864063298928129
|
||
|
|
|
||
|
|
Summary at N_det = 40
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.82307398
|
||
|
|
# PT2 -0.61030026 0.00000000
|
||
|
|
# rPT2 -0.52403007 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.43337424 0.00000000
|
||
|
|
# E+rPT2 -263.34710405 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.765898659463816E-004
|
||
|
|
E = -262.823073976245
|
||
|
|
Variance = 2.38984537518784 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.405744155691988 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.610300259370697 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.524030069468447 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.433374235616 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.347104045714 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.00829027744
|
||
|
|
Vee = 297.330330644589
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.772841485948
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5458 -263.59094396
|
||
|
|
-0.5655 -263.54871740
|
||
|
|
-0.5921 -263.52590048
|
||
|
|
-0.6187 -263.50002117
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.559982 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17.299499 s ] [ CPU TIME: 1550.325270 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.8618066539547
|
||
|
|
* S^2 of state 1 0.1344554457563888E-01
|
||
|
|
* Saved determinants 80
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.559986 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.114690 s ] [ CPU TIME: 1631.474293 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 45
|
||
|
|
* Number of unique alpha determinants 45
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.559986 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.115342 s ] [ CPU TIME: 1631.561496 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.8618066539547
|
||
|
|
* Estimated memory/thread (Gb) 0.1192092895507812E-04
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.149526027042365
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.2426697640660440
|
||
|
|
|
||
|
|
Summary at N_det = 80
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.86180665
|
||
|
|
# PT2 -0.56967505 0.00000000
|
||
|
|
# rPT2 -0.49557386 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.43148170 0.00000000
|
||
|
|
# E+rPT2 -263.35738051 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 80
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.344554457563888E-002
|
||
|
|
E = -262.861806653955
|
||
|
|
Variance = 2.29349937802723 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.386685954027767 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.569675049580180 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.495573859293910 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.431481703535 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.357380513249 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.03417052352
|
||
|
|
Vee = 297.275497559436
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.814822139469
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5240 -263.53634843
|
||
|
|
-0.5458 -263.55794790
|
||
|
|
-0.5655 -263.54761849
|
||
|
|
-0.5921 -263.53442868
|
||
|
|
-0.6187 -263.51463062
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.563950 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.783326 s ] [ CPU TIME: 1700.003758 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.9060452811216
|
||
|
|
* S^2 of state 1 0.1149388749358883E-01
|
||
|
|
* Saved determinants 160
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.564095 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.380205 s ] [ CPU TIME: 1750.473357 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 88
|
||
|
|
* Number of unique alpha determinants 88
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.564095 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.380774 s ] [ CPU TIME: 1750.548601 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 160
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.9060452811216
|
||
|
|
* Estimated memory/thread (Gb) 0.2384185791015625E-04
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.134956788199968
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3056377376078225
|
||
|
|
|
||
|
|
Summary at N_det = 160
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.90604528
|
||
|
|
# PT2 -0.52351358 0.00000000
|
||
|
|
# rPT2 -0.46126300 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.42955886 0.00000000
|
||
|
|
# E+rPT2 -263.36730828 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 160
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.149388749358883E-002
|
||
|
|
E = -262.906045281122
|
||
|
|
Variance = 2.15376819287598 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.367364652899497 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.523513576755854 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.461263003313230 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.429558857878 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.367308284435 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.06311770318
|
||
|
|
Vee = 297.214827812175
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.860200439224
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4956 -263.50077373
|
||
|
|
-0.5240 -263.51561304
|
||
|
|
-0.5458 -263.53222999
|
||
|
|
-0.5655 -263.53265185
|
||
|
|
-0.5921 -263.52841324
|
||
|
|
-0.6187 -263.51673728
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.574127 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.684569 s ] [ CPU TIME: 1903.514573 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -262.9565765302524
|
||
|
|
* S^2 of state 1 0.1417255560360622E-01
|
||
|
|
* Saved determinants 320
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.574295 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.967683 s ] [ CPU TIME: 1939.277987 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 137
|
||
|
|
* Number of unique alpha determinants 137
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.574295 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.968474 s ] [ CPU TIME: 1939.384502 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 320
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -262.9565765302524
|
||
|
|
* Estimated memory/thread (Gb) 0.4768371582031250E-04
|
||
|
|
Overlap of perturbed states:
|
||
|
|
0.117822651031143
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3756176931167059
|
||
|
|
|
||
|
|
Summary at N_det = 320
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -262.95657653
|
||
|
|
# PT2 -0.47115929 0.00000000
|
||
|
|
# rPT2 -0.42149736 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.42773582 0.00000000
|
||
|
|
# E+rPT2 -263.37807389 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 320
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.417255560360622E-002
|
||
|
|
E = -262.956576530252
|
||
|
|
Variance = 2.00635907123632 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.343253042275146 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.471159292995543 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.421497356992112 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.427735823248 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.378073887245 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.06844515871
|
||
|
|
Vee = 297.135439028582
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.894385429220
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4613 -263.49218427
|
||
|
|
-0.4956 -263.49582985
|
||
|
|
-0.5240 -263.50484358
|
||
|
|
-0.5458 -263.51646035
|
||
|
|
-0.5655 -263.51957941
|
||
|
|
-0.5921 -263.51941592
|
||
|
|
-0.6187 -263.51330720
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.593174 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.656080 s ] [ CPU TIME: 2145.954795 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.0161471286752
|
||
|
|
* S^2 of state 1 0.2209282818563019E-01
|
||
|
|
* Saved determinants 640
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.594082 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.724822 s ] [ CPU TIME: 2213.591268 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
* Number of comb teeth 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Number of unique beta determinants 210
|
||
|
|
* Number of unique alpha determinants 210
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.594200 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.725667 s ] [ CPU TIME: 2213.699581 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 640
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -263.0161471286752
|
||
|
|
* Estimated memory/thread (Gb) 0.9536743164062500E-04
|
||
|
|
Overlap of perturbed states:
|
||
|
|
9.970043367981822E-002
|
||
|
|
-------
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4543549794319696
|
||
|
|
|
||
|
|
Summary at N_det = 640
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.01614713
|
||
|
|
# PT2 -0.41354479 0.00000000
|
||
|
|
# rPT2 -0.37605222 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -263.42969192 0.00000000
|
||
|
|
# E+rPT2 -263.39219935 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 640
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.209282818563019E-002
|
||
|
|
E = -263.016147128675
|
||
|
|
Variance = 1.83674262393204 +/- 0.000000000000000E+000
|
||
|
|
PT norm = 0.315753754815075 +/- 0.000000000000000E+000
|
||
|
|
PT2 = -0.413544790734774 +/- 0.000000000000000E+000
|
||
|
|
rPT2 = -0.376052221195340 +/- 0.000000000000000E+000
|
||
|
|
E+PT2 = -263.429691919410 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -263.392199349871 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.09002694816
|
||
|
|
Vee = 297.058627401733
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.933208247095
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4215 -263.50908560
|
||
|
|
-0.4613 -263.50195093
|
||
|
|
-0.4956 -263.50076136
|
||
|
|
-0.5240 -263.50465656
|
||
|
|
-0.5458 -263.51162099
|
||
|
|
-0.5655 -263.51426088
|
||
|
|
-0.5921 -263.51494400
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 371
|
||
|
|
* Number of unique beta determinants 371
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602337 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.236429 s ] [ CPU TIME: 2527.872223 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.237480 s ] [ CPU TIME: 2528.008130 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.238447 s ] [ CPU TIME: 2528.130205 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.239715 s ] [ CPU TIME: 2528.290941 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.241665 s ] [ CPU TIME: 2528.539502 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.241915 s ] [ CPU TIME: 2528.573793 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1280
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.3883823752403259E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.0161471287 0.022093 0.165E-01
|
||
|
|
1 -263.0814816060 0.021218 0.289E-03
|
||
|
|
2 -263.0825502150 0.021316 0.130E-04
|
||
|
|
3 -263.0826022800 0.021317 0.954E-06
|
||
|
|
4 -263.0826053420 0.021335 0.763E-07
|
||
|
|
5 -263.0826056164 0.021342 0.388E-08
|
||
|
|
6 -263.0826056325 0.021343 0.219E-09
|
||
|
|
7 -263.0826056333 0.021343 0.107E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.603935 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.265477 s ] [ CPU TIME: 2531.577046 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.603935 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.265771 s ] [ CPU TIME: 2531.615645 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.0826056333452
|
||
|
|
* S^2 of state 1 0.2134276490209471E-01
|
||
|
|
* Saved determinants 1280
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.604004 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.995172 s ] [ CPU TIME: 2605.136605 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
* Number of comb teeth 52
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.604004 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.002665 s ] [ CPU TIME: 2606.092301 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -263.0826056333452
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.604050 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.004810 s ] [ CPU TIME: 2606.367388 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
* Number of comb teeth 52
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.604050 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.010771 s ] [ CPU TIME: 2607.127038 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1280
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.3493647128343582E-01
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.437378 0.523E-03 1.650344 0.275E-02 0.082365 0.108E-03 1.5377
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
8.232202501762377E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.625076 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.004157 s ] [ CPU TIME: 2850.473924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
* Number of comb teeth 52
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.625076 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.010320 s ] [ CPU TIME: 2851.262665 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5368267392468592
|
||
|
|
|
||
|
|
Summary at N_det = 1280
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.08260563
|
||
|
|
# PT2 -0.35447529 0.00015109
|
||
|
|
# rPT2 -0.32751370 0.00013960
|
||
|
|
#
|
||
|
|
# E+PT2 -263.43708092 0.00015109
|
||
|
|
# E+rPT2 -263.41011933 0.00013960
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1280
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.134276490209471E-002
|
||
|
|
E = -263.082605633345
|
||
|
|
Variance = 1.64813451104942 +/- 7.658096766484021E-004
|
||
|
|
PT norm = 0.286918150380250 +/- 5.192002151317949E-005
|
||
|
|
PT2 = -0.354475286577024 +/- 1.510907577033083E-004
|
||
|
|
rPT2 = -0.327513695908805 +/- 1.395987092666326E-004
|
||
|
|
E+PT2 = -263.437080919922 +/- 1.510907577033083E-004
|
||
|
|
E+rPT2 = -263.410119329254 +/- 1.395987092666326E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.10198072544
|
||
|
|
Vee = 296.971360741829
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.965970179614
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3761 -263.53103439
|
||
|
|
-0.4215 -263.52145436
|
||
|
|
-0.4613 -263.51386355
|
||
|
|
-0.4956 -263.51033370
|
||
|
|
-0.5240 -263.51093240
|
||
|
|
-0.5458 -263.51446564
|
||
|
|
-0.5655 -263.51585900
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 629
|
||
|
|
* Number of unique beta determinants 629
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.626404 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.263592 s ] [ CPU TIME: 2883.425925 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2560
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.7030956447124481E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.0826056333 0.021343 0.165E-01
|
||
|
|
1 -263.1477283391 0.020420 0.273E-03
|
||
|
|
2 -263.1488141472 0.020389 0.127E-04
|
||
|
|
3 -263.1488622197 0.020502 0.991E-06
|
||
|
|
4 -263.1488651237 0.020526 0.992E-07
|
||
|
|
5 -263.1488653954 0.020529 0.423E-08
|
||
|
|
6 -263.1488654125 0.020527 0.292E-09
|
||
|
|
7 -263.1488654137 0.020527 0.202E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627663 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.288720 s ] [ CPU TIME: 2886.636615 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627663 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.288981 s ] [ CPU TIME: 2886.676177 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.1488654137034
|
||
|
|
* S^2 of state 1 0.2052715748005303E-01
|
||
|
|
* Saved determinants 2560
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627811 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.661292 s ] [ CPU TIME: 2933.131405 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627811 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.666625 s ] [ CPU TIME: 2933.811618 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -263.1488654137034
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627907 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.668600 s ] [ CPU TIME: 2934.064992 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.627907 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.673191 s ] [ CPU TIME: 2934.652215 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2560
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.5949058085680008E-01
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.446791 0.145E-03 1.469306 0.423E-03 0.065958 0.325E-04 2.3403
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
6.596468581530526E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.668797 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.496801 s ] [ CPU TIME: 3281.917009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.668797 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.501344 s ] [ CPU TIME: 3282.502095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6145805913565178
|
||
|
|
|
||
|
|
Summary at N_det = 2560
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.14886541
|
||
|
|
# PT2 -0.29805107 0.00016527
|
||
|
|
# rPT2 -0.27960689 0.00015504
|
||
|
|
#
|
||
|
|
# E+PT2 -263.44691648 0.00016527
|
||
|
|
# E+rPT2 -263.42847230 0.00015504
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2560
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.052715748005303E-002
|
||
|
|
E = -263.148865413703
|
||
|
|
Variance = 1.47080693328940 +/- 1.364356542457965E-003
|
||
|
|
PT norm = 0.256835912238350 +/- 4.135416169325990E-005
|
||
|
|
PT2 = -0.298051066757369 +/- 1.652722526603732E-004
|
||
|
|
rPT2 = -0.279606886347651 +/- 1.550447729269421E-004
|
||
|
|
E+PT2 = -263.446916480461 +/- 1.652722526603732E-004
|
||
|
|
E+rPT2 = -263.428472300051 +/- 1.550447729269421E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.10609505515
|
||
|
|
Vee = 296.876047149085
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 262.999138321710
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3275 -263.53558895
|
||
|
|
-0.3761 -263.53351531
|
||
|
|
-0.4215 -263.52752761
|
||
|
|
-0.4613 -263.52153104
|
||
|
|
-0.4956 -263.51784383
|
||
|
|
-0.5240 -263.51710369
|
||
|
|
-0.5458 -263.51876032
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1151
|
||
|
|
* Number of unique beta determinants 1150
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.673386 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.883032 s ] [ CPU TIME: 3330.977297 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5120
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.1335671544075012E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.1488654137 0.020527 0.160E-01
|
||
|
|
1 -263.2132243550 0.017497 0.404E-03
|
||
|
|
2 -263.2147431613 0.017791 0.499E-04
|
||
|
|
3 -263.2148582013 0.017710 0.112E-04
|
||
|
|
4 -263.2148738709 0.017823 0.706E-06
|
||
|
|
5 -263.2148757087 0.017839 0.352E-07
|
||
|
|
6 -263.2148758410 0.017840 0.308E-08
|
||
|
|
7 -263.2148758529 0.017839 0.322E-09
|
||
|
|
8 -263.2148758541 0.017838 0.253E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680038 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.933450 s ] [ CPU TIME: 3337.411703 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680038 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.933760 s ] [ CPU TIME: 3337.455702 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.2148758541010
|
||
|
|
* S^2 of state 1 0.1783834738637887E-01
|
||
|
|
* Saved determinants 5120
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680073 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.454477 s ] [ CPU TIME: 3401.843019 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
* Number of comb teeth 85
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680073 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.458657 s ] [ CPU TIME: 3402.377079 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -263.2148758541010
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680443 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.461261 s ] [ CPU TIME: 3402.711790 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
* Number of comb teeth 85
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680443 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.464053 s ] [ CPU TIME: 3403.068117 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5120
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.1085983529686928
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.461655 0.256E-03 1.310096 0.169E-02 0.051291 0.777E-04 4.3492
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
5.133351126973679E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.798447 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.270902 s ] [ CPU TIME: 4010.952032 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
* Number of comb teeth 85
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.798447 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.273731 s ] [ CPU TIME: 4011.314950 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6853757017686726
|
||
|
|
|
||
|
|
Summary at N_det = 5120
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.21487585
|
||
|
|
# PT2 -0.24703553 0.00014246
|
||
|
|
# rPT2 -0.23497351 0.00013551
|
||
|
|
#
|
||
|
|
# E+PT2 -263.46191138 0.00014246
|
||
|
|
# E+rPT2 -263.44984937 0.00013551
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5120
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.783834738637887E-002
|
||
|
|
E = -263.214875854101
|
||
|
|
Variance = 1.31159432159474 +/- 1.216395855330248E-003
|
||
|
|
PT norm = 0.226568998915864 +/- 4.201533178115531E-005
|
||
|
|
PT2 = -0.247035530557789 +/- 1.424618238063464E-004
|
||
|
|
rPT2 = -0.234973514978548 +/- 1.355058335715844E-004
|
||
|
|
E+PT2 = -263.461911384659 +/- 1.424618238063464E-004
|
||
|
|
E+rPT2 = -263.449849369080 +/- 1.355058335715844E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.10771521747
|
||
|
|
Vee = 296.786444978362
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.024350214357
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2796 -263.56238949
|
||
|
|
-0.3275 -263.54983335
|
||
|
|
-0.3761 -263.54366591
|
||
|
|
-0.4215 -263.53729282
|
||
|
|
-0.4613 -263.53141486
|
||
|
|
-0.4956 -263.52735230
|
||
|
|
-0.5240 -263.52563959
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2061
|
||
|
|
* Number of unique beta determinants 2059
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.799244 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.535218 s ] [ CPU TIME: 4044.538438 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 10240
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.2530487626791000E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.2148758541 0.017838 0.147E-01
|
||
|
|
1 -263.2752572004 0.014528 0.336E-03
|
||
|
|
2 -263.2766174693 0.014959 0.271E-04
|
||
|
|
3 -263.2767097113 0.014841 0.439E-05
|
||
|
|
4 -263.2767206441 0.014810 0.360E-06
|
||
|
|
5 -263.2767220723 0.014799 0.355E-07
|
||
|
|
6 -263.2767222184 0.014798 0.344E-08
|
||
|
|
7 -263.2767222326 0.014798 0.320E-09
|
||
|
|
8 -263.2767222339 0.014798 0.323E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.808876 GB ] [ VIRT MEM : 12.966007 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.639899 s ] [ CPU TIME: 4057.927333 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.805832 GB ] [ VIRT MEM : 12.961113 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.640726 s ] [ CPU TIME: 4058.035767 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.2767222339187
|
||
|
|
* S^2 of state 1 0.1479773204970429E-01
|
||
|
|
* Saved determinants 10240
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.799759 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.372191 s ] [ CPU TIME: 4147.519791 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.799759 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.376136 s ] [ CPU TIME: 4148.025342 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -263.2767222339187
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.800591 GB ] [ VIRT MEM : 12.957500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.379676 s ] [ CPU TIME: 4148.475858 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.796883 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.381241 s ] [ CPU TIME: 4148.678676 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 10582
|
||
|
|
* Number of fragmented tasks 342
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.2068796485662460
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.477829 0.115E-02 1.162772 0.139E-01 0.038525 0.704E-04 5.0500
|
||
|
|
20 -263.478018 0.301E-03 1.167261 0.280E-02 0.038504 0.339E-04 6.4421
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
3.848966253893511E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.045822 GB ] [ VIRT MEM : 13.192554 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.425135 s ] [ CPU TIME: 5046.343441 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.045822 GB ] [ VIRT MEM : 13.192554 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.426469 s ] [ CPU TIME: 5046.516972 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7475787650771912
|
||
|
|
|
||
|
|
Summary at N_det = 10240
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.27672223
|
||
|
|
# PT2 -0.20117060 0.00025708
|
||
|
|
# rPT2 -0.19371459 0.00024755
|
||
|
|
#
|
||
|
|
# E+PT2 -263.47789283 0.00025708
|
||
|
|
# E+rPT2 -263.47043682 0.00024755
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10240
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.479773204970429E-002
|
||
|
|
E = -263.276722233919
|
||
|
|
Variance = 1.16615447128678 +/- 2.537665650466443E-003
|
||
|
|
PT norm = 0.196187824644994 +/- 6.969483930515490E-005
|
||
|
|
PT2 = -0.201170596414792 +/- 2.570756626725005E-004
|
||
|
|
rPT2 = -0.193714587319977 +/- 2.475476376375217E-004
|
||
|
|
E+PT2 = -263.477892830334 +/- 2.570756626725005E-004
|
||
|
|
E+rPT2 = -263.470436821239 +/- 2.475476376375217E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.12855691764
|
||
|
|
Vee = 296.722488351747
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.047302161320
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2350 -263.56709687
|
||
|
|
-0.2796 -263.56490615
|
||
|
|
-0.3275 -263.55695957
|
||
|
|
-0.3761 -263.55111120
|
||
|
|
-0.4215 -263.54525153
|
||
|
|
-0.4613 -263.53983396
|
||
|
|
-0.4956 -263.53580983
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4012
|
||
|
|
* Number of unique beta determinants 4011
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.046970 GB ] [ VIRT MEM : 13.188644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.810255 s ] [ CPU TIME: 5095.283260 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20480
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.4988880828022957E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.2767222339 0.014798 0.117E-01
|
||
|
|
1 -263.3266441611 0.009998 0.294E-03
|
||
|
|
2 -263.3277729610 0.010328 0.357E-04
|
||
|
|
3 -263.3278548747 0.010313 0.660E-05
|
||
|
|
4 -263.3278667226 0.010334 0.666E-06
|
||
|
|
5 -263.3278688056 0.010328 0.552E-07
|
||
|
|
6 -263.3278690483 0.010324 0.605E-08
|
||
|
|
7 -263.3278690764 0.010322 0.731E-09
|
||
|
|
8 -263.3278690796 0.010322 0.873E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.062946 GB ] [ VIRT MEM : 13.215031 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.002177 s ] [ CPU TIME: 5119.841882 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.053780 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.003818 s ] [ CPU TIME: 5120.057030 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.3278690795722
|
||
|
|
* S^2 of state 1 0.1032168603101745E-01
|
||
|
|
* Saved determinants 20480
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.055031 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.111874 s ] [ CPU TIME: 5203.621722 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.055031 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.118492 s ] [ CPU TIME: 5204.469775 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -263.3278690795722
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.046791 GB ] [ VIRT MEM : 13.190933 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.125179 s ] [ CPU TIME: 5205.325424 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.043297 GB ] [ VIRT MEM : 13.187199 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.126773 s ] [ CPU TIME: 5205.530411 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 21200
|
||
|
|
* Number of fragmented tasks 360
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.4033750280737877
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.491328 0.635E-03 1.032634 0.652E-02 0.028554 0.610E-04 6.2214
|
||
|
|
18 -263.492570 0.368E-03 1.042752 0.371E-02 0.028711 0.467E-04 7.6046
|
||
|
|
22 -263.492930 0.369E-03 1.046381 0.361E-02 0.028747 0.455E-04 8.6950
|
||
|
|
27 -263.492880 0.270E-03 1.045704 0.269E-02 0.028746 0.334E-04 9.8834
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
2.874999512242698E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.471264 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58.940219 s ] [ CPU TIME: 6585.687371 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.471264 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58.942085 s ] [ CPU TIME: 6585.928075 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7957079951579881
|
||
|
|
|
||
|
|
Summary at N_det = 20480
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.32786908
|
||
|
|
# PT2 -0.16503989 0.00025678
|
||
|
|
# rPT2 -0.16042760 0.00024960
|
||
|
|
#
|
||
|
|
# E+PT2 -263.49290897 0.00025678
|
||
|
|
# E+rPT2 -263.48829668 0.00024960
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20480
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.032168603101745E-002
|
||
|
|
E = -263.327869079572
|
||
|
|
Variance = 1.04590671857336 +/- 2.479433861526772E-003
|
||
|
|
PT norm = 0.169558235194953 +/- 9.756606499427977E-005
|
||
|
|
PT2 = -0.165039888879431 +/- 2.567750862839732E-004
|
||
|
|
rPT2 = -0.160427596269189 +/- 2.495991130025867E-004
|
||
|
|
E+PT2 = -263.492908968452 +/- 2.567750862839732E-004
|
||
|
|
E+rPT2 = -263.488296675841 +/- 2.495991130025867E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.12669947536
|
||
|
|
Vee = 296.655582757068
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.061203468061
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1937 -263.57437275
|
||
|
|
-0.2350 -263.57067762
|
||
|
|
-0.2796 -263.56804464
|
||
|
|
-0.3275 -263.56197797
|
||
|
|
-0.3761 -263.55678226
|
||
|
|
-0.4215 -263.55154160
|
||
|
|
-0.4613 -263.54664477
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 7702
|
||
|
|
* Number of unique beta determinants 7701
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.474354 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.532172 s ] [ CPU TIME: 6649.215070 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 40960
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.9794389829039574E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.3278690796 0.010322 0.849E-02
|
||
|
|
1 -263.3660270823 0.006314 0.264E-03
|
||
|
|
2 -263.3669097568 0.006479 0.505E-04
|
||
|
|
3 -263.3669829845 0.006467 0.511E-05
|
||
|
|
4 -263.3669943141 0.006475 0.317E-06
|
||
|
|
5 -263.3669956676 0.006472 0.372E-07
|
||
|
|
6 -263.3669958421 0.006471 0.570E-08
|
||
|
|
7 -263.3669958693 0.006470 0.853E-09
|
||
|
|
8 -263.3669958731 0.006470 0.112E-09
|
||
|
|
9 -263.3669958736 0.006470 0.148E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.507462 GB ] [ VIRT MEM : 13.664322 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.136188 s ] [ CPU TIME: 6726.522183 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.487331 GB ] [ VIRT MEM : 13.632088 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.139090 s ] [ CPU TIME: 6726.898337 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.3669958735815
|
||
|
|
* S^2 of state 1 0.6469919139805163E-02
|
||
|
|
* Saved determinants 40960
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.467014 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.194778 s ] [ CPU TIME: 6807.839334 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.468155 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.203930 s ] [ CPU TIME: 6809.011891 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -263.3669958735815
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.468861 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.211625 s ] [ CPU TIME: 6809.990543 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.468861 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.212872 s ] [ CPU TIME: 6810.158313 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 47738
|
||
|
|
* Number of fragmented tasks 5704
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 0.7963657870888710
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.505515 0.222E-02 0.947130 0.151E-01 0.022004 0.347E-03 8.2860
|
||
|
|
14 -263.505993 0.598E-03 0.955823 0.504E-02 0.021998 0.810E-04 9.4629
|
||
|
|
17 -263.506345 0.546E-03 0.959556 0.486E-02 0.022028 0.691E-04 10.6905
|
||
|
|
20 -263.506229 0.474E-03 0.957878 0.436E-02 0.022024 0.587E-04 11.7012
|
||
|
|
24 -263.506304 0.407E-03 0.957633 0.367E-02 0.022047 0.535E-04 12.7737
|
||
|
|
28 -263.506014 0.351E-03 0.954561 0.317E-02 0.022021 0.459E-04 14.3156
|
||
|
|
31 -263.505764 0.388E-03 0.952651 0.369E-02 0.021985 0.435E-04 15.5582
|
||
|
|
34 -263.505774 0.312E-03 0.952446 0.301E-02 0.021991 0.352E-04 16.7143
|
||
|
|
39 -263.505810 0.283E-03 0.953115 0.277E-02 0.021989 0.312E-04 17.8893
|
||
|
|
42 -263.505828 0.234E-03 0.953448 0.227E-02 0.021989 0.264E-04 18.9667
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
2.198321741568243E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.109711 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 81.221567 s ] [ CPU TIME: 9362.406928 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.109711 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 81.222943 s ] [ CPU TIME: 9362.587690 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8302010512377913
|
||
|
|
|
||
|
|
Summary at N_det = 40960
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.36699587
|
||
|
|
# PT2 -0.13878857 0.00022296
|
||
|
|
# rPT2 -0.13580318 0.00021816
|
||
|
|
#
|
||
|
|
# E+PT2 -263.50578444 0.00022296
|
||
|
|
# E+rPT2 -263.50279905 0.00021816
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40960
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.469919139805163E-003
|
||
|
|
E = -263.366995873582
|
||
|
|
Variance = 0.953099781883719 +/- 2.159616130892739E-003
|
||
|
|
PT norm = 0.148267384868293 +/- 8.702314839142100E-005
|
||
|
|
PT2 = -0.138788570857836 +/- 2.229603155588007E-004
|
||
|
|
rPT2 = -0.135803180025592 +/- 2.181643609790449E-004
|
||
|
|
E+PT2 = -263.505784444439 +/- 2.229603155588007E-004
|
||
|
|
E+rPT2 = -263.502799053607 +/- 2.181643609790449E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.16992720804
|
||
|
|
Vee = 296.628154075703
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.092733088101
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1604 -263.58277939
|
||
|
|
-0.1937 -263.57823474
|
||
|
|
-0.2350 -263.57427584
|
||
|
|
-0.2796 -263.57133225
|
||
|
|
-0.3275 -263.56614071
|
||
|
|
-0.3761 -263.56142873
|
||
|
|
-0.4215 -263.55668038
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 14653
|
||
|
|
* Number of unique beta determinants 14652
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.116566 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 81.482885 s ] [ CPU TIME: 9395.779576 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 81920
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.1918022856116295
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.3669958736 0.006470 0.566E-02
|
||
|
|
1 -263.3947816560 0.004481 0.273E-03
|
||
|
|
2 -263.3955091272 0.004620 0.581E-04
|
||
|
|
3 -263.3955952296 0.004637 0.440E-05
|
||
|
|
4 -263.3956079021 0.004646 0.332E-06
|
||
|
|
5 -263.3956094133 0.004650 0.427E-07
|
||
|
|
6 -263.3956096060 0.004651 0.661E-08
|
||
|
|
7 -263.3956096364 0.004651 0.113E-08
|
||
|
|
8 -263.3956096414 0.004651 0.182E-09
|
||
|
|
9 -263.3956096422 0.004651 0.299E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.211311 GB ] [ VIRT MEM : 14.341602 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 83.179491 s ] [ CPU TIME: 9612.351349 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.171024 GB ] [ VIRT MEM : 14.277142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 83.184567 s ] [ CPU TIME: 9613.003615 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.3956096421624
|
||
|
|
* S^2 of state 1 0.4650800546200077E-02
|
||
|
|
* Saved determinants 81920
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.134098 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84.892152 s ] [ CPU TIME: 9727.008531 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.134518 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84.907528 s ] [ CPU TIME: 9728.978142 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* PT2 Energy denominator -263.3956096421624
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.148624 GB ] [ VIRT MEM : 14.247692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84.926377 s ] [ CPU TIME: 9731.390490 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.148624 GB ] [ VIRT MEM : 14.247692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84.927891 s ] [ CPU TIME: 9731.587117 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* Number of tasks 98474
|
||
|
|
* Number of fragmented tasks 7137
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 1.582347305119038
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.515529 0.115E-02 0.870785 0.996E-02 0.017620 0.144E-03 8.4120
|
||
|
|
5 -263.515794 0.502E-03 0.874505 0.517E-02 0.017638 0.544E-04 10.2732
|
||
|
|
6 -263.515973 0.631E-03 0.877388 0.605E-02 0.017640 0.765E-04 12.0745
|
||
|
|
8 -263.515559 0.585E-03 0.873417 0.580E-02 0.017593 0.717E-04 14.3280
|
||
|
|
9 -263.515793 0.431E-03 0.875690 0.445E-02 0.017617 0.531E-04 15.5684
|
||
|
|
12 -263.515955 0.509E-03 0.877417 0.474E-02 0.017634 0.639E-04 17.2874
|
||
|
|
14 -263.515836 0.441E-03 0.875915 0.416E-02 0.017625 0.548E-04 18.9457
|
||
|
|
17 -263.515759 0.387E-03 0.874881 0.366E-02 0.017621 0.484E-04 20.2418
|
||
|
|
19 -263.515781 0.337E-03 0.875536 0.357E-02 0.017616 0.409E-04 22.3118
|
||
|
|
21 -263.515830 0.345E-03 0.876466 0.398E-02 0.017615 0.376E-04 23.4079
|
||
|
|
23 -263.515881 0.310E-03 0.877501 0.353E-02 0.017610 0.344E-04 24.6068
|
||
|
|
25 -263.515787 0.308E-03 0.876377 0.356E-02 0.017603 0.325E-04 25.7952
|
||
|
|
27 -263.515817 0.301E-03 0.876736 0.327E-02 0.017606 0.343E-04 26.9849
|
||
|
|
29 -263.516083 0.336E-03 0.878657 0.332E-02 0.017643 0.413E-04 28.8565
|
||
|
|
30 -263.516183 0.340E-03 0.879460 0.331E-02 0.017655 0.417E-04 29.8607
|
||
|
|
32 -263.516098 0.304E-03 0.878482 0.312E-02 0.017648 0.329E-04 31.1733
|
||
|
|
34 -263.516143 0.306E-03 0.878517 0.305E-02 0.017658 0.343E-04 32.4152
|
||
|
|
37 -263.516134 0.295E-03 0.878309 0.287E-02 0.017658 0.342E-04 33.7920
|
||
|
|
40 -263.516091 0.273E-03 0.877934 0.264E-02 0.017653 0.315E-04 35.0420
|
||
|
|
42 -263.516063 0.257E-03 0.877924 0.253E-02 0.017645 0.283E-04 36.4595
|
||
|
|
43 -263.516031 0.253E-03 0.877685 0.248E-02 0.017641 0.280E-04 37.5332
|
||
|
|
47 -263.516022 0.224E-03 0.877619 0.231E-02 0.017639 0.232E-04 38.9404
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.764524585565338E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.545261 GB ] [ VIRT MEM : 15.655922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125.262760 s ] [ CPU TIME: 14877.059753 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.545261 GB ] [ VIRT MEM : 15.655922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125.264801 s ] [ CPU TIME: 14877.324551 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8540571862447690
|
||
|
|
|
||
|
|
Summary at N_det = 81920
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.39560964
|
||
|
|
# PT2 -0.12044086 0.00022037
|
||
|
|
# rPT2 -0.11835250 0.00021655
|
||
|
|
#
|
||
|
|
# E+PT2 -263.51605050 0.00022037
|
||
|
|
# E+rPT2 -263.51396214 0.00021655
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 81920
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.650800546200077E-003
|
||
|
|
E = -263.395609642162
|
||
|
|
Variance = 0.877652674005695 +/- 2.245559733939738E-003
|
||
|
|
PT norm = 0.132835408892559 +/- 8.642700664541849E-005
|
||
|
|
PT2 = -0.120440858353010 +/- 2.203709859372738E-004
|
||
|
|
rPT2 = -0.118352499403406 +/- 2.165499095433617E-004
|
||
|
|
E+PT2 = -263.516050500515 +/- 2.203709859372738E-004
|
||
|
|
E+rPT2 = -263.513962141566 +/- 2.165499095433617E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.19214937741
|
||
|
|
Vee = 296.590293283618
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.124202280974
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1358 -263.58967147
|
||
|
|
-0.1604 -263.58579178
|
||
|
|
-0.1937 -263.58140799
|
||
|
|
-0.2350 -263.57740111
|
||
|
|
-0.2796 -263.57430862
|
||
|
|
-0.3275 -263.56961692
|
||
|
|
-0.3761 -263.56525931
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 26849
|
||
|
|
* Number of unique beta determinants 26850
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.535816 GB ] [ VIRT MEM : 15.642025 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126.282868 s ] [ CPU TIME: 15007.148825 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 163840
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.3705696277320385
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.3956096422 0.004651 0.374E-02
|
||
|
|
1 -263.4160481524 0.003157 0.270E-03
|
||
|
|
2 -263.4165832520 0.003207 0.496E-04
|
||
|
|
3 -263.4166704426 0.003208 0.351E-05
|
||
|
|
4 -263.4166836378 0.003196 0.384E-06
|
||
|
|
5 -263.4166857237 0.003194 0.769E-07
|
||
|
|
6 -263.4166861289 0.003194 0.171E-07
|
||
|
|
7 -263.4166862151 0.003194 0.312E-08
|
||
|
|
8 -263.4166862293 0.003194 0.496E-09
|
||
|
|
9 -263.4166862316 0.003194 0.805E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.610794 GB ] [ VIRT MEM : 15.784096 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.432608 s ] [ CPU TIME: 15794.869172 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.452099 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.449929 s ] [ CPU TIME: 15797.106314 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4166862315810
|
||
|
|
* S^2 of state 1 0.3193836030289173E-02
|
||
|
|
* Saved determinants 163840
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.450809 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.696000 s ] [ CPU TIME: 15893.896666 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163838
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.450813 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.737806 s ] [ CPU TIME: 15899.248805 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163838
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* PT2 Energy denominator -263.4166862315810
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.468479 GB ] [ VIRT MEM : 15.585690 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.775075 s ] [ CPU TIME: 15904.018733 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163838
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.468636 GB ] [ VIRT MEM : 15.585690 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.777839 s ] [ CPU TIME: 15904.372344 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163838
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* Number of tasks 193502
|
||
|
|
* Number of fragmented tasks 8211
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 3.154310272112489
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.523459 0.996E-03 0.810795 0.119E-01 0.014795 0.553E-04 16.7870
|
||
|
|
4 -263.523731 0.876E-03 0.811529 0.893E-02 0.014852 0.877E-04 20.6847
|
||
|
|
5 -263.522708 0.128E-02 0.801266 0.129E-01 0.014749 0.129E-03 24.1840
|
||
|
|
6 -263.522599 0.999E-03 0.798463 0.105E-01 0.014770 0.107E-03 27.6408
|
||
|
|
7 -263.522683 0.837E-03 0.800643 0.896E-02 0.014759 0.931E-04 30.4232
|
||
|
|
8 -263.522899 0.743E-03 0.802405 0.770E-02 0.014785 0.854E-04 33.5595
|
||
|
|
9 -263.523221 0.689E-03 0.805514 0.710E-02 0.014822 0.791E-04 36.4581
|
||
|
|
10 -263.523952 0.941E-03 0.813105 0.988E-02 0.014895 0.988E-04 37.4608
|
||
|
|
11 -263.523838 0.851E-03 0.812408 0.899E-02 0.014876 0.890E-04 38.5797
|
||
|
|
12 -263.523504 0.847E-03 0.807781 0.910E-02 0.014867 0.833E-04 40.3532
|
||
|
|
13 -263.523612 0.785E-03 0.808804 0.842E-02 0.014876 0.770E-04 41.6795
|
||
|
|
14 -263.523656 0.727E-03 0.809397 0.781E-02 0.014878 0.712E-04 43.6094
|
||
|
|
15 -263.523763 0.724E-03 0.809752 0.742E-02 0.014902 0.807E-04 45.2499
|
||
|
|
17 -263.523880 0.654E-03 0.810168 0.635E-02 0.014925 0.755E-04 46.4229
|
||
|
|
18 -263.523876 0.616E-03 0.810372 0.598E-02 0.014920 0.713E-04 48.5931
|
||
|
|
19 -263.524018 0.599E-03 0.811733 0.582E-02 0.014933 0.687E-04 50.8531
|
||
|
|
20 -263.524042 0.577E-03 0.811867 0.554E-02 0.014935 0.668E-04 52.7556
|
||
|
|
22 -263.524081 0.532E-03 0.812551 0.515E-02 0.014932 0.614E-04 54.5950
|
||
|
|
24 -263.524158 0.497E-03 0.814091 0.489E-02 0.014929 0.571E-04 56.3844
|
||
|
|
25 -263.524191 0.478E-03 0.814503 0.470E-02 0.014931 0.548E-04 57.9631
|
||
|
|
27 -263.524478 0.491E-03 0.817311 0.485E-02 0.014961 0.547E-04 60.6837
|
||
|
|
28 -263.524625 0.495E-03 0.818656 0.486E-02 0.014976 0.550E-04 62.5145
|
||
|
|
29 -263.524646 0.504E-03 0.818882 0.488E-02 0.014979 0.572E-04 64.1297
|
||
|
|
30 -263.524595 0.490E-03 0.818353 0.474E-02 0.014975 0.554E-04 65.9065
|
||
|
|
32 -263.524622 0.459E-03 0.818813 0.440E-02 0.014974 0.523E-04 68.4180
|
||
|
|
34 -263.524724 0.428E-03 0.819568 0.414E-02 0.014987 0.482E-04 71.2365
|
||
|
|
35 -263.524771 0.418E-03 0.820108 0.406E-02 0.014992 0.471E-04 72.2374
|
||
|
|
37 -263.524753 0.391E-03 0.819773 0.380E-02 0.014992 0.436E-04 73.5414
|
||
|
|
39 -263.524582 0.375E-03 0.818083 0.371E-02 0.014975 0.407E-04 75.5415
|
||
|
|
41 -263.524523 0.384E-03 0.817820 0.377E-02 0.014965 0.417E-04 77.3168
|
||
|
|
42 -263.524557 0.376E-03 0.818033 0.368E-02 0.014970 0.410E-04 78.7026
|
||
|
|
43 -263.524571 0.367E-03 0.818274 0.360E-02 0.014970 0.398E-04 80.1321
|
||
|
|
45 -263.524538 0.342E-03 0.817757 0.341E-02 0.014971 0.365E-04 81.5790
|
||
|
|
47 -263.524551 0.320E-03 0.817967 0.315E-02 0.014969 0.352E-04 83.3029
|
||
|
|
49 -263.524436 0.285E-03 0.817110 0.277E-02 0.014953 0.325E-04 84.5317
|
||
|
|
50 -263.524399 0.282E-03 0.816848 0.273E-02 0.014948 0.323E-04 85.8106
|
||
|
|
52 -263.524354 0.279E-03 0.816363 0.266E-02 0.014943 0.326E-04 87.0517
|
||
|
|
54 -263.524374 0.260E-03 0.816470 0.249E-02 0.014947 0.303E-04 88.6491
|
||
|
|
56 -263.524370 0.250E-03 0.816491 0.240E-02 0.014946 0.292E-04 89.6608
|
||
|
|
60 -263.524370 0.250E-03 0.816782 0.239E-02 0.014941 0.295E-04 91.4446
|
||
|
|
62 -263.524422 0.245E-03 0.817384 0.235E-02 0.014946 0.288E-04 92.7800
|
||
|
|
65 -263.524400 0.236E-03 0.817244 0.226E-02 0.014942 0.278E-04 94.0537
|
||
|
|
68 -263.524207 0.241E-03 0.815425 0.229E-02 0.014921 0.282E-04 95.1576
|
||
|
|
70 -263.524303 0.246E-03 0.816467 0.237E-02 0.014930 0.284E-04 96.4592
|
||
|
|
73 -263.524306 0.226E-03 0.816184 0.222E-02 0.014935 0.259E-04 97.6630
|
||
|
|
74 -263.524310 0.223E-03 0.816281 0.219E-02 0.014934 0.256E-04 98.7094
|
||
|
|
76 -263.524273 0.220E-03 0.815988 0.216E-02 0.014930 0.254E-04 99.9251
|
||
|
|
78 -263.524238 0.219E-03 0.815621 0.213E-02 0.014926 0.253E-04 101.6889
|
||
|
|
81 -263.524246 0.215E-03 0.815480 0.208E-02 0.014930 0.249E-04 102.9520
|
||
|
|
84 -263.524190 0.210E-03 0.815071 0.203E-02 0.014922 0.245E-04 104.4991
|
||
|
|
85 -263.524230 0.212E-03 0.815501 0.205E-02 0.014926 0.245E-04 105.5561
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.492620676152105E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.402462 GB ] [ VIRT MEM : 16.660500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 240.236184 s ] [ CPU TIME: 29478.475981 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163838
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.402462 GB ] [ VIRT MEM : 16.660500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 240.243474 s ] [ CPU TIME: 29479.408947 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163838
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8707206741773564
|
||
|
|
|
||
|
|
Summary at N_det = 163840
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.41668623
|
||
|
|
# PT2 -0.10754379 0.00021155
|
||
|
|
# rPT2 -0.10596218 0.00020844
|
||
|
|
#
|
||
|
|
# E+PT2 -263.52423002 0.00021155
|
||
|
|
# E+rPT2 -263.52264841 0.00020844
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 163840
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.193836030289173E-003
|
||
|
|
E = -263.416686231581
|
||
|
|
Variance = 0.815500900507684 +/- 2.051461924736609E-003
|
||
|
|
PT norm = 0.122172856074993 +/- 1.001379163289237E-004
|
||
|
|
PT2 = -0.107543792313910 +/- 2.115545188295622E-004
|
||
|
|
rPT2 = -0.105962178922413 +/- 2.084432517558112E-004
|
||
|
|
E+PT2 = -263.524230023895 +/- 2.115545188295622E-004
|
||
|
|
E+rPT2 = -263.522648410503 +/- 2.084432517558112E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.15760725457
|
||
|
|
Vee = 296.526166616490
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.132710235841
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1184 -263.59693349
|
||
|
|
-0.1358 -263.59278288
|
||
|
|
-0.1604 -263.58865890
|
||
|
|
-0.1937 -263.58425211
|
||
|
|
-0.2350 -263.58019200
|
||
|
|
-0.2796 -263.57699848
|
||
|
|
-0.3275 -263.57261290
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 47395
|
||
|
|
* Number of unique beta determinants 47395
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337875 GB ] [ VIRT MEM : 14.406891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 242.309410 s ] [ CPU TIME: 29743.017269 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 327680
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 0.7079011648893356
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4166862316 0.003194 0.270E-02
|
||
|
|
1 -263.4331686130 0.002757 0.270E-03
|
||
|
|
2 -263.4336098556 0.002857 0.373E-04
|
||
|
|
3 -263.4336894532 0.002900 0.293E-05
|
||
|
|
4 -263.4337024845 0.002907 0.455E-06
|
||
|
|
5 -263.4337050932 0.002913 0.106E-06
|
||
|
|
6 -263.4337056537 0.002915 0.229E-07
|
||
|
|
7 -263.4337057722 0.002915 0.430E-08
|
||
|
|
8 -263.4337057925 0.002915 0.764E-09
|
||
|
|
9 -263.4337057961 0.002915 0.133E-09
|
||
|
|
10 -263.4337057967 0.002915 0.230E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.649582 GB ] [ VIRT MEM : 14.818981 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 257.969904 s ] [ CPU TIME: 31748.662889 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.317516 GB ] [ VIRT MEM : 14.389282 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 258.002437 s ] [ CPU TIME: 31752.828354 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4337057967011
|
||
|
|
* S^2 of state 1 0.2914748338634269E-02
|
||
|
|
* Saved determinants 327680
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 14.389282 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.185670 s ] [ CPU TIME: 31880.267042 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327676
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.309731 GB ] [ VIRT MEM : 14.384388 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.295867 s ] [ CPU TIME: 31894.373291 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327676
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* PT2 Energy denominator -263.4337057967011
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.351585 GB ] [ VIRT MEM : 14.426395 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.421826 s ] [ CPU TIME: 31910.494433 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327676
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.351585 GB ] [ VIRT MEM : 14.426395 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.426834 s ] [ CPU TIME: 31911.136619 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327676
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* Number of tasks 374480
|
||
|
|
* Number of fragmented tasks 8985
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 6.298236275166273
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.532019 0.562E-03 0.766002 0.205E-02 0.013185 0.143E-03 39.9114
|
||
|
|
4 -263.531671 0.648E-03 0.762996 0.372E-02 0.013129 0.134E-03 48.3353
|
||
|
|
5 -263.532036 0.626E-03 0.768106 0.613E-02 0.013148 0.104E-03 56.2370
|
||
|
|
6 -263.532254 0.558E-03 0.770736 0.569E-02 0.013160 0.851E-04 64.5731
|
||
|
|
7 -263.532206 0.460E-03 0.770429 0.462E-02 0.013150 0.743E-04 70.6071
|
||
|
|
8 -263.531810 0.556E-03 0.766676 0.566E-02 0.013112 0.752E-04 78.3828
|
||
|
|
9 -263.531552 0.531E-03 0.764873 0.509E-02 0.013073 0.738E-04 85.4826
|
||
|
|
10 -263.531425 0.515E-03 0.764404 0.483E-02 0.013048 0.700E-04 86.9391
|
||
|
|
11 -263.531849 0.644E-03 0.768256 0.580E-02 0.013092 0.814E-04 88.6674
|
||
|
|
12 -263.531855 0.617E-03 0.766942 0.571E-02 0.013111 0.766E-04 92.8141
|
||
|
|
13 -263.531652 0.649E-03 0.764122 0.637E-02 0.013099 0.767E-04 95.4252
|
||
|
|
14 -263.531489 0.622E-03 0.762421 0.613E-02 0.013083 0.727E-04 99.2578
|
||
|
|
15 -263.531418 0.583E-03 0.761786 0.574E-02 0.013073 0.684E-04 103.0702
|
||
|
|
17 -263.531094 0.519E-03 0.758926 0.507E-02 0.013032 0.613E-04 105.7135
|
||
|
|
18 -263.531088 0.489E-03 0.758608 0.479E-02 0.013036 0.579E-04 109.3879
|
||
|
|
19 -263.531327 0.522E-03 0.760501 0.491E-02 0.013069 0.639E-04 114.8703
|
||
|
|
20 -263.531334 0.501E-03 0.760556 0.466E-02 0.013070 0.638E-04 119.3167
|
||
|
|
21 -263.531255 0.483E-03 0.759465 0.456E-02 0.013067 0.608E-04 120.8586
|
||
|
|
23 -263.531153 0.488E-03 0.757505 0.467E-02 0.013071 0.608E-04 124.0987
|
||
|
|
24 -263.531216 0.471E-03 0.758382 0.455E-02 0.013073 0.582E-04 126.3036
|
||
|
|
25 -263.531138 0.458E-03 0.757260 0.451E-02 0.013070 0.559E-04 128.1533
|
||
|
|
26 -263.531219 0.439E-03 0.757549 0.429E-02 0.013086 0.544E-04 129.8583
|
||
|
|
27 -263.531186 0.423E-03 0.757051 0.415E-02 0.013085 0.523E-04 134.9002
|
||
|
|
28 -263.531069 0.424E-03 0.756181 0.410E-02 0.013068 0.531E-04 139.3459
|
||
|
|
29 -263.530973 0.412E-03 0.755488 0.382E-02 0.013054 0.533E-04 142.9053
|
||
|
|
30 -263.530913 0.403E-03 0.754793 0.376E-02 0.013050 0.517E-04 145.6441
|
||
|
|
31 -263.530922 0.361E-03 0.754526 0.355E-02 0.013057 0.440E-04 147.6659
|
||
|
|
32 -263.530931 0.350E-03 0.754777 0.344E-02 0.013056 0.426E-04 150.8057
|
||
|
|
33 -263.530879 0.343E-03 0.754481 0.335E-02 0.013048 0.421E-04 152.4060
|
||
|
|
34 -263.530954 0.347E-03 0.755214 0.342E-02 0.013057 0.414E-04 155.8736
|
||
|
|
35 -263.530946 0.337E-03 0.755031 0.333E-02 0.013057 0.402E-04 157.9646
|
||
|
|
36 -263.530998 0.319E-03 0.755929 0.316E-02 0.013056 0.394E-04 159.4405
|
||
|
|
38 -263.531132 0.324E-03 0.757030 0.325E-02 0.013073 0.376E-04 161.9099
|
||
|
|
39 -263.531115 0.316E-03 0.756976 0.316E-02 0.013069 0.368E-04 162.9699
|
||
|
|
40 -263.531155 0.311E-03 0.757292 0.310E-02 0.013074 0.363E-04 164.6398
|
||
|
|
41 -263.531186 0.305E-03 0.757751 0.306E-02 0.013076 0.355E-04 167.3115
|
||
|
|
42 -263.531107 0.316E-03 0.756978 0.316E-02 0.013068 0.365E-04 170.4001
|
||
|
|
43 -263.531028 0.319E-03 0.756355 0.315E-02 0.013057 0.372E-04 173.4536
|
||
|
|
44 -263.531117 0.333E-03 0.757007 0.320E-02 0.013069 0.394E-04 174.5485
|
||
|
|
45 -263.531179 0.331E-03 0.757647 0.320E-02 0.013075 0.390E-04 176.1221
|
||
|
|
47 -263.531139 0.313E-03 0.756919 0.310E-02 0.013076 0.361E-04 179.3129
|
||
|
|
48 -263.531078 0.313E-03 0.756263 0.310E-02 0.013070 0.357E-04 180.4829
|
||
|
|
49 -263.531122 0.309E-03 0.756741 0.308E-02 0.013074 0.352E-04 181.4900
|
||
|
|
50 -263.531141 0.319E-03 0.757003 0.317E-02 0.013074 0.356E-04 183.6331
|
||
|
|
51 -263.531074 0.314E-03 0.756418 0.312E-02 0.013066 0.350E-04 185.2623
|
||
|
|
52 -263.531060 0.309E-03 0.756315 0.306E-02 0.013064 0.344E-04 186.3653
|
||
|
|
53 -263.531065 0.303E-03 0.756252 0.300E-02 0.013066 0.338E-04 187.4112
|
||
|
|
54 -263.530999 0.297E-03 0.755640 0.295E-02 0.013059 0.330E-04 189.0842
|
||
|
|
55 -263.531034 0.294E-03 0.755884 0.290E-02 0.013064 0.328E-04 190.0861
|
||
|
|
56 -263.530987 0.292E-03 0.755311 0.291E-02 0.013061 0.324E-04 191.3603
|
||
|
|
58 -263.531029 0.286E-03 0.755814 0.285E-02 0.013064 0.316E-04 192.9094
|
||
|
|
60 -263.531042 0.277E-03 0.755930 0.275E-02 0.013065 0.307E-04 194.2458
|
||
|
|
61 -263.531031 0.273E-03 0.755825 0.271E-02 0.013063 0.302E-04 195.5082
|
||
|
|
62 -263.530994 0.265E-03 0.755655 0.267E-02 0.013056 0.289E-04 196.6547
|
||
|
|
63 -263.530983 0.261E-03 0.755662 0.262E-02 0.013053 0.286E-04 198.4056
|
||
|
|
67 -263.530956 0.246E-03 0.755389 0.247E-02 0.013051 0.270E-04 200.3877
|
||
|
|
68 -263.531020 0.251E-03 0.756141 0.255E-02 0.013056 0.271E-04 201.5809
|
||
|
|
69 -263.531074 0.245E-03 0.756582 0.246E-02 0.013063 0.269E-04 203.3508
|
||
|
|
71 -263.531079 0.242E-03 0.756675 0.244E-02 0.013063 0.266E-04 204.9762
|
||
|
|
73 -263.531042 0.242E-03 0.756415 0.244E-02 0.013058 0.265E-04 206.6122
|
||
|
|
74 -263.531020 0.240E-03 0.756161 0.242E-02 0.013056 0.262E-04 207.7584
|
||
|
|
75 -263.530963 0.244E-03 0.755614 0.245E-02 0.013050 0.266E-04 208.9271
|
||
|
|
77 -263.531086 0.236E-03 0.756735 0.244E-02 0.013064 0.249E-04 211.8674
|
||
|
|
78 -263.531099 0.233E-03 0.756832 0.241E-02 0.013066 0.246E-04 213.6551
|
||
|
|
80 -263.531095 0.224E-03 0.756728 0.231E-02 0.013065 0.238E-04 215.6623
|
||
|
|
82 -263.531129 0.220E-03 0.757097 0.227E-02 0.013069 0.234E-04 217.4353
|
||
|
|
84 -263.531084 0.218E-03 0.756647 0.225E-02 0.013064 0.230E-04 218.7966
|
||
|
|
85 -263.531105 0.216E-03 0.756875 0.223E-02 0.013066 0.228E-04 219.9783
|
||
|
|
86 -263.531123 0.214E-03 0.757104 0.222E-02 0.013067 0.226E-04 221.1908
|
||
|
|
87 -263.531160 0.214E-03 0.757371 0.223E-02 0.013072 0.223E-04 222.9090
|
||
|
|
89 -263.531146 0.211E-03 0.757257 0.220E-02 0.013071 0.220E-04 224.2746
|
||
|
|
91 -263.531119 0.207E-03 0.757028 0.216E-02 0.013067 0.217E-04 226.6980
|
||
|
|
92 -263.531115 0.205E-03 0.757034 0.214E-02 0.013066 0.214E-04 227.7939
|
||
|
|
93 -263.531033 0.208E-03 0.756551 0.220E-02 0.013052 0.209E-04 229.0468
|
||
|
|
95 -263.531169 0.225E-03 0.757926 0.236E-02 0.013066 0.226E-04 230.2860
|
||
|
|
97 -263.531132 0.222E-03 0.757561 0.233E-02 0.013062 0.223E-04 232.7558
|
||
|
|
100 -263.531048 0.222E-03 0.756713 0.232E-02 0.013053 0.224E-04 234.3366
|
||
|
|
103 -263.531098 0.218E-03 0.757372 0.226E-02 0.013056 0.223E-04 236.7102
|
||
|
|
104 -263.531098 0.216E-03 0.757305 0.224E-02 0.013057 0.221E-04 238.1562
|
||
|
|
105 -263.531092 0.214E-03 0.757232 0.222E-02 0.013056 0.219E-04 239.2609
|
||
|
|
109 -263.531050 0.213E-03 0.756925 0.218E-02 0.013050 0.221E-04 240.8335
|
||
|
|
110 -263.531044 0.212E-03 0.756893 0.216E-02 0.013049 0.220E-04 242.1849
|
||
|
|
111 -263.531077 0.212E-03 0.757197 0.217E-02 0.013053 0.221E-04 243.6384
|
||
|
|
113 -263.531067 0.209E-03 0.757095 0.213E-02 0.013052 0.218E-04 245.0216
|
||
|
|
114 -263.531061 0.207E-03 0.757006 0.211E-02 0.013052 0.216E-04 246.0899
|
||
|
|
115 -263.531082 0.206E-03 0.757267 0.211E-02 0.013054 0.214E-04 248.1057
|
||
|
|
120 -263.531119 0.196E-03 0.757835 0.202E-02 0.013055 0.204E-04 250.3273
|
||
|
|
123 -263.531117 0.194E-03 0.757758 0.199E-02 0.013055 0.201E-04 253.1611
|
||
|
|
124 -263.531126 0.192E-03 0.757872 0.198E-02 0.013056 0.199E-04 255.2161
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.305606880950984E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.997414 GB ] [ VIRT MEM : 18.408512 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 518.060020 s ] [ CPU TIME: 64603.343566 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327676
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.997414 GB ] [ VIRT MEM : 18.408512 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 518.107683 s ] [ CPU TIME: 64609.444590 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327676
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8836985232551524
|
||
|
|
|
||
|
|
Summary at N_det = 327680
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.43370580
|
||
|
|
# PT2 -0.09742056 0.00019240
|
||
|
|
# rPT2 -0.09616502 0.00018992
|
||
|
|
#
|
||
|
|
# E+PT2 -263.53112636 0.00019240
|
||
|
|
# E+rPT2 -263.52987082 0.00018992
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 327680
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.914748338634269E-003
|
||
|
|
E = -263.433705796701
|
||
|
|
Variance = 0.757871848759149 +/- 1.980669771261523E-003
|
||
|
|
PT norm = 0.114263155958121 +/- 8.725235068797841E-005
|
||
|
|
PT2 = -9.742056182610713E-002 +/- 1.923994484803607E-004
|
||
|
|
rPT2 = -9.616502464724450E-002 +/- 1.899198419554985E-004
|
||
|
|
E+PT2 = -263.531126358527 +/- 1.923994484803607E-004
|
||
|
|
E+rPT2 = -263.529870821348 +/- 1.899198419554985E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.14342143524
|
||
|
|
Vee = 296.479594830011
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.148076637875
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1060 -263.60076317
|
||
|
|
-0.1184 -263.59868252
|
||
|
|
-0.1358 -263.59508761
|
||
|
|
-0.1604 -263.59105744
|
||
|
|
-0.1937 -263.58670396
|
||
|
|
-0.2350 -263.58263872
|
||
|
|
-0.2796 -263.57939064
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 79515
|
||
|
|
* Number of unique beta determinants 79519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.783096 GB ] [ VIRT MEM : 14.848862 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 522.832849 s ] [ CPU TIME: 65198.627253 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 655360
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 1.335502296686172
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4337057967 0.002915 0.218E-02
|
||
|
|
1 -263.4481410255 0.002804 0.261E-03
|
||
|
|
2 -263.4485162643 0.002913 0.282E-04
|
||
|
|
3 -263.4485904443 0.002969 0.290E-05
|
||
|
|
4 -263.4486051929 0.002980 0.573E-06
|
||
|
|
5 -263.4486086072 0.002988 0.137E-06
|
||
|
|
6 -263.4486093437 0.002991 0.285E-07
|
||
|
|
7 -263.4486094919 0.002990 0.557E-08
|
||
|
|
8 -263.4486095186 0.002990 0.107E-08
|
||
|
|
9 -263.4486095238 0.002989 0.206E-09
|
||
|
|
10 -263.4486095248 0.002989 0.402E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.416111 GB ] [ VIRT MEM : 15.685841 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 561.669618 s ] [ CPU TIME: 70163.800685 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.752014 GB ] [ VIRT MEM : 14.826454 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 561.743207 s ] [ CPU TIME: 70173.221592 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4486095248088
|
||
|
|
* S^2 of state 1 0.2989244918763600E-02
|
||
|
|
* Saved determinants 655360
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.739910 GB ] [ VIRT MEM : 14.826454 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 566.381243 s ] [ CPU TIME: 70312.969656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655351
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.633640 GB ] [ VIRT MEM : 14.701813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 566.628167 s ] [ CPU TIME: 70344.576969 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655351
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* PT2 Energy denominator -263.4486095248088
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.714546 GB ] [ VIRT MEM : 14.787682 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 566.849148 s ] [ CPU TIME: 70372.859906 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655351
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.714546 GB ] [ VIRT MEM : 14.787682 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 566.858833 s ] [ CPU TIME: 70374.101627 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655351
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* Number of tasks 744608
|
||
|
|
* Number of fragmented tasks 9561
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 12.58615456435829
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.537666 0.103E-02 0.706690 0.108E-01 0.011631 0.112E-03 98.4992
|
||
|
|
4 -263.537193 0.955E-03 0.702376 0.912E-02 0.011575 0.112E-03 120.3679
|
||
|
|
5 -263.536756 0.860E-03 0.698483 0.805E-02 0.011525 0.999E-04 139.6566
|
||
|
|
6 -263.537341 0.919E-03 0.704787 0.916E-02 0.011575 0.985E-04 159.5287
|
||
|
|
7 -263.537424 0.748E-03 0.706255 0.768E-02 0.011574 0.775E-04 174.9765
|
||
|
|
8 -263.537444 0.627E-03 0.707008 0.643E-02 0.011566 0.670E-04 192.2754
|
||
|
|
9 -263.537587 0.525E-03 0.707880 0.528E-02 0.011586 0.581E-04 208.5494
|
||
|
|
10 -263.537891 0.589E-03 0.710855 0.588E-02 0.011618 0.637E-04 213.5197
|
||
|
|
11 -263.538137 0.584E-03 0.713952 0.606E-02 0.011637 0.623E-04 218.5002
|
||
|
|
12 -263.537671 0.760E-03 0.708588 0.814E-02 0.011603 0.725E-04 230.9124
|
||
|
|
13 -263.537578 0.704E-03 0.708469 0.747E-02 0.011584 0.696E-04 235.3494
|
||
|
|
14 -263.537231 0.720E-03 0.704139 0.789E-02 0.011564 0.688E-04 245.5119
|
||
|
|
15 -263.537619 0.778E-03 0.708038 0.834E-02 0.011604 0.760E-04 256.3735
|
||
|
|
17 -263.537599 0.782E-03 0.707437 0.852E-02 0.011607 0.717E-04 261.4889
|
||
|
|
18 -263.537727 0.748E-03 0.708454 0.809E-02 0.011624 0.696E-04 271.2493
|
||
|
|
19 -263.537638 0.713E-03 0.707723 0.768E-02 0.011614 0.666E-04 285.0024
|
||
|
|
20 -263.537554 0.644E-03 0.706357 0.676E-02 0.011613 0.637E-04 298.7177
|
||
|
|
21 -263.537563 0.612E-03 0.706235 0.643E-02 0.011617 0.607E-04 301.2395
|
||
|
|
22 -263.537524 0.585E-03 0.706566 0.613E-02 0.011603 0.595E-04 306.7288
|
||
|
|
23 -263.537443 0.558E-03 0.705814 0.585E-02 0.011597 0.564E-04 312.0116
|
||
|
|
24 -263.537342 0.544E-03 0.704822 0.569E-02 0.011587 0.550E-04 318.6660
|
||
|
|
25 -263.537420 0.527E-03 0.705522 0.550E-02 0.011594 0.532E-04 323.9264
|
||
|
|
26 -263.537347 0.483E-03 0.704769 0.503E-02 0.011587 0.495E-04 325.6089
|
||
|
|
27 -263.537213 0.484E-03 0.703474 0.501E-02 0.011573 0.498E-04 339.0351
|
||
|
|
28 -263.537156 0.470E-03 0.702868 0.487E-02 0.011568 0.483E-04 350.2658
|
||
|
|
29 -263.537168 0.458E-03 0.703144 0.475E-02 0.011568 0.470E-04 359.8481
|
||
|
|
30 -263.537187 0.443E-03 0.702927 0.460E-02 0.011575 0.460E-04 372.2184
|
||
|
|
31 -263.537274 0.448E-03 0.703954 0.471E-02 0.011581 0.453E-04 374.0122
|
||
|
|
32 -263.537548 0.514E-03 0.706699 0.533E-02 0.011608 0.516E-04 383.9781
|
||
|
|
33 -263.537401 0.520E-03 0.705139 0.540E-02 0.011594 0.519E-04 387.5627
|
||
|
|
34 -263.537372 0.492E-03 0.704931 0.518E-02 0.011590 0.480E-04 399.3138
|
||
|
|
35 -263.537359 0.477E-03 0.704689 0.503E-02 0.011591 0.466E-04 403.6299
|
||
|
|
36 -263.537306 0.459E-03 0.704507 0.487E-02 0.011581 0.454E-04 409.9537
|
||
|
|
37 -263.537291 0.447E-03 0.704228 0.474E-02 0.011582 0.442E-04 411.6311
|
||
|
|
38 -263.537415 0.443E-03 0.705436 0.467E-02 0.011596 0.441E-04 414.2735
|
||
|
|
39 -263.537440 0.432E-03 0.705647 0.456E-02 0.011599 0.431E-04 420.4948
|
||
|
|
40 -263.537385 0.423E-03 0.705325 0.437E-02 0.011592 0.433E-04 423.5355
|
||
|
|
41 -263.537403 0.413E-03 0.705663 0.427E-02 0.011592 0.422E-04 431.0745
|
||
|
|
42 -263.537336 0.417E-03 0.704930 0.430E-02 0.011586 0.423E-04 439.1437
|
||
|
|
43 -263.537316 0.408E-03 0.704757 0.420E-02 0.011584 0.414E-04 447.3547
|
||
|
|
44 -263.537208 0.427E-03 0.703740 0.433E-02 0.011572 0.439E-04 449.3406
|
||
|
|
45 -263.537240 0.399E-03 0.704193 0.405E-02 0.011572 0.414E-04 454.9094
|
||
|
|
46 -263.537245 0.390E-03 0.704371 0.396E-02 0.011571 0.405E-04 458.3694
|
||
|
|
47 -263.537246 0.382E-03 0.704389 0.387E-02 0.011570 0.396E-04 463.6179
|
||
|
|
48 -263.537198 0.380E-03 0.703800 0.387E-02 0.011567 0.392E-04 466.3598
|
||
|
|
49 -263.537229 0.347E-03 0.703885 0.360E-02 0.011573 0.352E-04 470.2854
|
||
|
|
50 -263.537245 0.340E-03 0.704127 0.353E-02 0.011574 0.345E-04 476.5955
|
||
|
|
51 -263.537292 0.336E-03 0.704532 0.349E-02 0.011579 0.342E-04 479.3535
|
||
|
|
52 -263.537266 0.328E-03 0.704190 0.341E-02 0.011577 0.334E-04 483.0640
|
||
|
|
54 -263.537247 0.317E-03 0.704042 0.329E-02 0.011573 0.324E-04 488.5867
|
||
|
|
55 -263.537247 0.317E-03 0.704132 0.328E-02 0.011572 0.322E-04 495.7443
|
||
|
|
58 -263.537183 0.299E-03 0.703646 0.309E-02 0.011563 0.304E-04 500.1467
|
||
|
|
60 -263.537085 0.297E-03 0.702663 0.307E-02 0.011552 0.303E-04 502.5757
|
||
|
|
61 -263.537078 0.292E-03 0.702539 0.302E-02 0.011552 0.298E-04 507.3091
|
||
|
|
62 -263.537069 0.287E-03 0.702433 0.297E-02 0.011552 0.293E-04 510.2848
|
||
|
|
63 -263.537060 0.283E-03 0.702256 0.293E-02 0.011553 0.288E-04 515.4884
|
||
|
|
67 -263.537214 0.275E-03 0.703991 0.287E-02 0.011567 0.279E-04 520.0242
|
||
|
|
68 -263.537232 0.271E-03 0.704052 0.283E-02 0.011571 0.277E-04 522.6411
|
||
|
|
69 -263.537239 0.267E-03 0.704245 0.280E-02 0.011570 0.273E-04 527.7688
|
||
|
|
71 -263.537234 0.251E-03 0.704239 0.263E-02 0.011569 0.260E-04 532.5910
|
||
|
|
73 -263.537162 0.250E-03 0.703559 0.261E-02 0.011561 0.260E-04 534.6387
|
||
|
|
74 -263.537142 0.247E-03 0.703356 0.258E-02 0.011558 0.258E-04 539.6786
|
||
|
|
75 -263.537111 0.246E-03 0.703003 0.257E-02 0.011556 0.256E-04 542.5243
|
||
|
|
77 -263.537091 0.240E-03 0.702819 0.251E-02 0.011553 0.251E-04 548.7942
|
||
|
|
78 -263.537149 0.242E-03 0.703256 0.250E-02 0.011561 0.253E-04 552.7618
|
||
|
|
79 -263.537153 0.239E-03 0.703371 0.247E-02 0.011560 0.250E-04 555.1419
|
||
|
|
80 -263.537214 0.243E-03 0.704033 0.253E-02 0.011566 0.253E-04 559.5432
|
||
|
|
81 -263.537190 0.242E-03 0.703745 0.252E-02 0.011564 0.251E-04 562.0009
|
||
|
|
82 -263.537145 0.243E-03 0.703204 0.254E-02 0.011561 0.249E-04 565.3276
|
||
|
|
84 -263.537148 0.248E-03 0.703156 0.257E-02 0.011562 0.257E-04 568.0902
|
||
|
|
85 -263.537105 0.249E-03 0.702747 0.257E-02 0.011557 0.259E-04 571.6279
|
||
|
|
86 -263.537104 0.246E-03 0.702719 0.254E-02 0.011558 0.256E-04 575.2132
|
||
|
|
87 -263.537082 0.244E-03 0.702476 0.252E-02 0.011556 0.253E-04 580.6335
|
||
|
|
89 -263.537040 0.240E-03 0.701987 0.249E-02 0.011552 0.249E-04 584.6313
|
||
|
|
91 -263.537083 0.231E-03 0.702198 0.240E-02 0.011561 0.237E-04 589.6259
|
||
|
|
92 -263.537128 0.233E-03 0.702612 0.241E-02 0.011566 0.240E-04 592.1440
|
||
|
|
93 -263.537124 0.230E-03 0.702528 0.239E-02 0.011566 0.237E-04 595.3803
|
||
|
|
95 -263.537085 0.228E-03 0.702032 0.237E-02 0.011563 0.233E-04 597.6274
|
||
|
|
96 -263.537105 0.226E-03 0.702190 0.235E-02 0.011566 0.232E-04 600.6588
|
||
|
|
97 -263.537069 0.217E-03 0.701755 0.226E-02 0.011564 0.223E-04 604.5196
|
||
|
|
98 -263.537106 0.218E-03 0.702127 0.227E-02 0.011567 0.224E-04 606.5577
|
||
|
|
100 -263.537131 0.218E-03 0.702410 0.227E-02 0.011570 0.223E-04 610.6038
|
||
|
|
103 -263.537117 0.217E-03 0.702348 0.227E-02 0.011567 0.221E-04 615.5471
|
||
|
|
104 -263.537126 0.215E-03 0.702397 0.225E-02 0.011569 0.220E-04 619.5491
|
||
|
|
105 -263.537169 0.216E-03 0.702713 0.225E-02 0.011574 0.219E-04 624.5245
|
||
|
|
107 -263.537198 0.222E-03 0.703024 0.232E-02 0.011577 0.225E-04 626.6991
|
||
|
|
109 -263.537154 0.221E-03 0.702535 0.230E-02 0.011573 0.223E-04 629.3884
|
||
|
|
110 -263.537186 0.221E-03 0.702854 0.230E-02 0.011576 0.223E-04 631.7492
|
||
|
|
111 -263.537176 0.219E-03 0.702741 0.229E-02 0.011575 0.221E-04 635.2473
|
||
|
|
112 -263.537208 0.219E-03 0.703101 0.229E-02 0.011578 0.221E-04 637.5944
|
||
|
|
113 -263.537224 0.218E-03 0.703300 0.228E-02 0.011579 0.219E-04 641.9743
|
||
|
|
114 -263.537220 0.216E-03 0.703212 0.226E-02 0.011580 0.217E-04 644.4394
|
||
|
|
115 -263.537237 0.215E-03 0.703401 0.225E-02 0.011581 0.216E-04 647.7698
|
||
|
|
118 -263.537259 0.219E-03 0.703639 0.229E-02 0.011583 0.222E-04 650.9001
|
||
|
|
120 -263.537304 0.218E-03 0.704104 0.228E-02 0.011587 0.220E-04 655.7769
|
||
|
|
122 -263.537269 0.216E-03 0.703807 0.226E-02 0.011583 0.219E-04 659.0422
|
||
|
|
123 -263.537257 0.215E-03 0.703688 0.224E-02 0.011581 0.217E-04 663.0887
|
||
|
|
124 -263.537238 0.214E-03 0.703428 0.224E-02 0.011581 0.216E-04 668.0931
|
||
|
|
125 -263.537155 0.206E-03 0.702517 0.216E-02 0.011573 0.209E-04 671.1087
|
||
|
|
126 -263.537196 0.208E-03 0.702935 0.218E-02 0.011578 0.212E-04 674.6168
|
||
|
|
128 -263.537227 0.208E-03 0.703302 0.219E-02 0.011580 0.211E-04 678.8727
|
||
|
|
129 -263.537247 0.208E-03 0.703543 0.219E-02 0.011582 0.210E-04 681.1916
|
||
|
|
131 -263.537299 0.209E-03 0.704094 0.220E-02 0.011587 0.211E-04 685.6310
|
||
|
|
132 -263.537287 0.208E-03 0.703930 0.219E-02 0.011586 0.209E-04 686.8746
|
||
|
|
134 -263.537246 0.207E-03 0.703493 0.218E-02 0.011582 0.208E-04 689.5008
|
||
|
|
136 -263.537273 0.208E-03 0.703861 0.219E-02 0.011584 0.209E-04 693.1486
|
||
|
|
137 -263.537290 0.207E-03 0.704014 0.218E-02 0.011586 0.208E-04 696.4032
|
||
|
|
138 -263.537285 0.206E-03 0.703935 0.217E-02 0.011585 0.207E-04 699.1975
|
||
|
|
141 -263.537331 0.204E-03 0.704432 0.215E-02 0.011590 0.205E-04 703.2380
|
||
|
|
142 -263.537328 0.203E-03 0.704392 0.214E-02 0.011590 0.204E-04 705.4642
|
||
|
|
143 -263.537325 0.201E-03 0.704377 0.212E-02 0.011589 0.202E-04 709.7432
|
||
|
|
145 -263.537373 0.201E-03 0.704690 0.213E-02 0.011596 0.200E-04 711.9802
|
||
|
|
146 -263.537373 0.199E-03 0.704711 0.212E-02 0.011596 0.198E-04 714.1347
|
||
|
|
147 -263.537384 0.198E-03 0.704805 0.211E-02 0.011598 0.198E-04 718.5873
|
||
|
|
148 -263.537378 0.197E-03 0.704737 0.209E-02 0.011597 0.196E-04 719.9231
|
||
|
|
149 -263.537376 0.196E-03 0.704734 0.208E-02 0.011597 0.195E-04 723.4732
|
||
|
|
151 -263.537365 0.193E-03 0.704619 0.206E-02 0.011595 0.193E-04 725.3165
|
||
|
|
152 -263.537410 0.189E-03 0.705149 0.199E-02 0.011599 0.191E-04 729.8288
|
||
|
|
153 -263.537429 0.189E-03 0.705301 0.198E-02 0.011601 0.192E-04 732.9496
|
||
|
|
154 -263.537431 0.187E-03 0.705372 0.197E-02 0.011601 0.190E-04 737.0927
|
||
|
|
155 -263.537415 0.187E-03 0.705226 0.196E-02 0.011599 0.190E-04 740.2459
|
||
|
|
157 -263.537436 0.187E-03 0.705417 0.196E-02 0.011601 0.191E-04 742.9068
|
||
|
|
158 -263.537457 0.187E-03 0.705606 0.196E-02 0.011604 0.191E-04 744.8869
|
||
|
|
159 -263.537449 0.186E-03 0.705553 0.194E-02 0.011603 0.190E-04 748.5560
|
||
|
|
160 -263.537458 0.185E-03 0.705670 0.194E-02 0.011603 0.189E-04 751.0300
|
||
|
|
162 -263.537479 0.179E-03 0.705964 0.187E-02 0.011604 0.183E-04 752.4182
|
||
|
|
163 -263.537474 0.178E-03 0.705922 0.186E-02 0.011603 0.182E-04 756.8044
|
||
|
|
165 -263.537466 0.176E-03 0.705850 0.184E-02 0.011603 0.180E-04 759.6899
|
||
|
|
166 -263.537483 0.176E-03 0.706024 0.184E-02 0.011604 0.180E-04 760.8770
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.160392792191934E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.238777 GB ] [ VIRT MEM : 22.020988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1331.483087 s ] [ CPU TIME: 167405.738758 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655351
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.138996 GB ] [ VIRT MEM : 14.241829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1332.004205 s ] [ CPU TIME: 167427.052279 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655351
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8945921037458870
|
||
|
|
|
||
|
|
Summary at N_det = 655360
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.44860952
|
||
|
|
# PT2 -0.08887174 0.00017509
|
||
|
|
# rPT2 -0.08785230 0.00017308
|
||
|
|
#
|
||
|
|
# E+PT2 -263.53748126 0.00017509
|
||
|
|
# E+rPT2 -263.53646183 0.00017308
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 655360
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.989244918763600E-003
|
||
|
|
E = -263.448609524809
|
||
|
|
Variance = 0.706020967594419 +/- 1.825095738016181E-003
|
||
|
|
PT norm = 0.107721529519030 +/- 8.313473973821341E-005
|
||
|
|
PT2 = -8.887173610119754E-002 +/- 1.750912711879368E-004
|
||
|
|
rPT2 = -8.785230429439091E-002 +/- 1.730828304983126E-004
|
||
|
|
E+PT2 = -263.537481260910 +/- 1.750912711879368E-004
|
||
|
|
E+rPT2 = -263.536461829103 +/- 1.730828304983126E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.14524588159
|
||
|
|
Vee = 296.445640695469
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.168951490658
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0962 -263.60611835
|
||
|
|
-0.1060 -263.60331536
|
||
|
|
-0.1184 -263.60085310
|
||
|
|
-0.1358 -263.59736847
|
||
|
|
-0.1604 -263.59336244
|
||
|
|
-0.1937 -263.58902256
|
||
|
|
-0.2350 -263.58493764
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 132437
|
||
|
|
* Number of unique beta determinants 132441
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.050072 GB ] [ VIRT MEM : 14.358219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1342.259888 s ] [ CPU TIME: 168714.781207 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1310720
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 2.531255133450031
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4486095248 0.002989 0.193E-02
|
||
|
|
1 -263.4622186672 0.002987 0.260E-03
|
||
|
|
2 -263.4625701165 0.003116 0.237E-04
|
||
|
|
3 -263.4626399920 0.003188 0.286E-05
|
||
|
|
4 -263.4626562504 0.003209 0.740E-06
|
||
|
|
5 -263.4626609084 0.003218 0.212E-06
|
||
|
|
6 -263.4626620975 0.003221 0.484E-07
|
||
|
|
7 -263.4626623566 0.003221 0.976E-08
|
||
|
|
8 -263.4626624048 0.003220 0.188E-08
|
||
|
|
9 -263.4626624144 0.003220 0.365E-09
|
||
|
|
10 -263.4626624164 0.003219 0.723E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.626610 GB ] [ VIRT MEM : 16.326851 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1435.240760 s ] [ CPU TIME: 180532.579770 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.298450 GB ] [ VIRT MEM : 14.608089 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1435.380237 s ] [ CPU TIME: 180550.432597 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4626624163533
|
||
|
|
* S^2 of state 1 0.3219340539314768E-02
|
||
|
|
* Saved determinants 1310720
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.283115 GB ] [ VIRT MEM : 14.608089 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1445.018884 s ] [ CPU TIME: 180713.541632 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310708
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.083752 GB ] [ VIRT MEM : 14.371738 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1445.490089 s ] [ CPU TIME: 180773.850355 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310708
|
||
|
|
* pt2_n_tasks_max 132
|
||
|
|
* PT2 Energy denominator -263.4626624163533
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.138435 GB ] [ VIRT MEM : 14.320049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1445.959827 s ] [ CPU TIME: 180833.976627 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310708
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.138435 GB ] [ VIRT MEM : 14.320049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1445.980884 s ] [ CPU TIME: 180836.672952 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310708
|
||
|
|
* pt2_n_tasks_max 132
|
||
|
|
* Number of tasks 1451400
|
||
|
|
* Number of fragmented tasks 9810
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 25.16199138447642
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.544094 0.313E-02 0.665888 0.337E-01 0.010315 0.311E-03 453.5919
|
||
|
|
4 -263.543692 0.217E-02 0.661286 0.238E-01 0.010278 0.211E-03 558.8634
|
||
|
|
5 -263.543097 0.174E-02 0.654445 0.192E-01 0.010228 0.164E-03 647.1201
|
||
|
|
6 -263.542486 0.153E-02 0.647297 0.172E-01 0.010180 0.138E-03 737.7273
|
||
|
|
7 -263.542908 0.132E-02 0.650616 0.146E-01 0.010231 0.122E-03 800.9459
|
||
|
|
8 -263.543402 0.125E-02 0.653419 0.130E-01 0.010313 0.134E-03 882.1501
|
||
|
|
9 -263.542724 0.130E-02 0.647490 0.129E-01 0.010231 0.145E-03 959.3844
|
||
|
|
10 -263.542465 0.119E-02 0.645128 0.118E-01 0.010201 0.134E-03 971.6374
|
||
|
|
11 -263.543048 0.126E-02 0.651052 0.125E-01 0.010264 0.140E-03 988.2125
|
||
|
|
12 -263.543149 0.116E-02 0.651640 0.114E-01 0.010277 0.131E-03 1035.1335
|
||
|
|
13 -263.543168 0.106E-02 0.651471 0.104E-01 0.010283 0.118E-03 1054.2718
|
||
|
|
14 -263.543136 0.977E-03 0.650575 0.967E-02 0.010288 0.110E-03 1104.7709
|
||
|
|
15 -263.543320 0.928E-03 0.652498 0.920E-02 0.010306 0.104E-03 1136.5907
|
||
|
|
16 -263.543015 0.906E-03 0.650281 0.883E-02 0.010266 0.102E-03 1143.3325
|
||
|
|
17 -263.543496 0.980E-03 0.654988 0.957E-02 0.010318 0.109E-03 1160.0593
|
||
|
|
18 -263.543296 0.945E-03 0.653458 0.914E-02 0.010292 0.106E-03 1192.2601
|
||
|
|
19 -263.543305 0.899E-03 0.653393 0.870E-02 0.010295 0.101E-03 1251.6862
|
||
|
|
20 -263.543304 0.853E-03 0.652980 0.825E-02 0.010301 0.957E-04 1308.8144
|
||
|
|
21 -263.543228 0.814E-03 0.652508 0.786E-02 0.010290 0.916E-04 1318.9009
|
||
|
|
22 -263.543220 0.805E-03 0.652452 0.793E-02 0.010288 0.874E-04 1338.6617
|
||
|
|
23 -263.543214 0.769E-03 0.651942 0.759E-02 0.010293 0.836E-04 1353.0820
|
||
|
|
24 -263.543270 0.738E-03 0.652380 0.728E-02 0.010300 0.803E-04 1378.3058
|
||
|
|
25 -263.543183 0.717E-03 0.651274 0.712E-02 0.010294 0.770E-04 1394.6451
|
||
|
|
26 -263.543256 0.693E-03 0.652432 0.694E-02 0.010295 0.739E-04 1408.2683
|
||
|
|
27 -263.543364 0.675E-03 0.653365 0.674E-02 0.010308 0.722E-04 1461.2857
|
||
|
|
28 -263.543535 0.673E-03 0.655093 0.672E-02 0.010326 0.719E-04 1503.7684
|
||
|
|
29 -263.543400 0.659E-03 0.653571 0.660E-02 0.010316 0.700E-04 1543.7020
|
||
|
|
30 -263.543367 0.618E-03 0.652833 0.633E-02 0.010318 0.638E-04 1579.6366
|
||
|
|
31 -263.543441 0.602E-03 0.653821 0.620E-02 0.010322 0.618E-04 1594.7360
|
||
|
|
32 -263.543320 0.585E-03 0.652689 0.599E-02 0.010309 0.610E-04 1631.5176
|
||
|
|
33 -263.543283 0.568E-03 0.652126 0.583E-02 0.010308 0.591E-04 1651.6959
|
||
|
|
34 -263.543277 0.553E-03 0.652437 0.564E-02 0.010302 0.584E-04 1695.0806
|
||
|
|
35 -263.543355 0.542E-03 0.652866 0.549E-02 0.010315 0.580E-04 1712.2123
|
||
|
|
36 -263.543509 0.546E-03 0.654712 0.560E-02 0.010328 0.582E-04 1729.9740
|
||
|
|
37 -263.543596 0.538E-03 0.655564 0.552E-02 0.010337 0.574E-04 1742.5840
|
||
|
|
38 -263.543805 0.570E-03 0.657429 0.571E-02 0.010361 0.620E-04 1754.1061
|
||
|
|
39 -263.543743 0.558E-03 0.656651 0.562E-02 0.010357 0.605E-04 1768.9263
|
||
|
|
40 -263.543896 0.566E-03 0.658029 0.565E-02 0.010375 0.616E-04 1783.5636
|
||
|
|
41 -263.543837 0.562E-03 0.657420 0.557E-02 0.010369 0.613E-04 1811.7807
|
||
|
|
42 -263.543769 0.552E-03 0.656765 0.548E-02 0.010362 0.602E-04 1838.4160
|
||
|
|
43 -263.543756 0.539E-03 0.656413 0.536E-02 0.010364 0.589E-04 1864.9178
|
||
|
|
44 -263.543739 0.504E-03 0.656046 0.508E-02 0.010365 0.544E-04 1875.4100
|
||
|
|
45 -263.543732 0.493E-03 0.655870 0.497E-02 0.010365 0.532E-04 1889.4438
|
||
|
|
46 -263.543683 0.482E-03 0.655772 0.485E-02 0.010356 0.527E-04 1897.4628
|
||
|
|
47 -263.543659 0.472E-03 0.655531 0.475E-02 0.010353 0.516E-04 1918.7450
|
||
|
|
48 -263.543584 0.468E-03 0.654586 0.475E-02 0.010348 0.508E-04 1932.4823
|
||
|
|
49 -263.543668 0.470E-03 0.655494 0.477E-02 0.010356 0.503E-04 1947.6851
|
||
|
|
50 -263.543616 0.463E-03 0.654794 0.473E-02 0.010352 0.494E-04 1962.7923
|
||
|
|
51 -263.543660 0.456E-03 0.655354 0.467E-02 0.010356 0.485E-04 1971.9999
|
||
|
|
52 -263.543695 0.450E-03 0.655538 0.459E-02 0.010361 0.482E-04 1984.8739
|
||
|
|
53 -263.543608 0.450E-03 0.654702 0.458E-02 0.010352 0.483E-04 1993.5978
|
||
|
|
54 -263.543579 0.442E-03 0.654406 0.450E-02 0.010349 0.475E-04 2006.4345
|
||
|
|
55 -263.543619 0.438E-03 0.654801 0.448E-02 0.010352 0.467E-04 2018.6942
|
||
|
|
56 -263.543642 0.431E-03 0.655185 0.441E-02 0.010354 0.458E-04 2021.1719
|
||
|
|
57 -263.543657 0.423E-03 0.655263 0.434E-02 0.010356 0.451E-04 2022.3452
|
||
|
|
58 -263.543622 0.417E-03 0.654904 0.427E-02 0.010352 0.444E-04 2037.4598
|
||
|
|
59 -263.543598 0.410E-03 0.654728 0.422E-02 0.010349 0.436E-04 2040.4418
|
||
|
|
60 -263.543558 0.406E-03 0.654159 0.419E-02 0.010347 0.429E-04 2047.8782
|
||
|
|
61 -263.543562 0.399E-03 0.654078 0.412E-02 0.010349 0.422E-04 2057.4500
|
||
|
|
62 -263.543612 0.388E-03 0.654550 0.406E-02 0.010355 0.402E-04 2067.5791
|
||
|
|
63 -263.543647 0.383E-03 0.654874 0.401E-02 0.010359 0.398E-04 2082.7150
|
||
|
|
64 -263.543678 0.378E-03 0.655133 0.395E-02 0.010363 0.394E-04 2085.7097
|
||
|
|
65 -263.543711 0.374E-03 0.655655 0.393E-02 0.010364 0.388E-04 2088.9084
|
||
|
|
67 -263.543841 0.374E-03 0.657072 0.394E-02 0.010376 0.386E-04 2098.3324
|
||
|
|
68 -263.543747 0.372E-03 0.656296 0.393E-02 0.010363 0.381E-04 2108.3660
|
||
|
|
69 -263.543727 0.367E-03 0.656234 0.387E-02 0.010360 0.377E-04 2120.8460
|
||
|
|
70 -263.543775 0.365E-03 0.656677 0.384E-02 0.010365 0.375E-04 2123.9350
|
||
|
|
71 -263.543782 0.360E-03 0.656901 0.379E-02 0.010364 0.370E-04 2139.8049
|
||
|
|
73 -263.543789 0.341E-03 0.656985 0.360E-02 0.010365 0.349E-04 2148.7356
|
||
|
|
74 -263.543805 0.337E-03 0.657182 0.356E-02 0.010366 0.345E-04 2166.7467
|
||
|
|
75 -263.543756 0.336E-03 0.656628 0.355E-02 0.010362 0.343E-04 2170.0278
|
||
|
|
76 -263.543707 0.335E-03 0.656171 0.353E-02 0.010356 0.343E-04 2176.3171
|
||
|
|
77 -263.543693 0.331E-03 0.656003 0.349E-02 0.010356 0.338E-04 2190.6033
|
||
|
|
78 -263.543639 0.331E-03 0.655420 0.350E-02 0.010351 0.338E-04 2203.7966
|
||
|
|
80 -263.543646 0.328E-03 0.655583 0.346E-02 0.010350 0.332E-04 2220.7412
|
||
|
|
81 -263.543643 0.324E-03 0.655465 0.342E-02 0.010351 0.327E-04 2225.1178
|
||
|
|
82 -263.543617 0.321E-03 0.655279 0.338E-02 0.010347 0.325E-04 2236.0523
|
||
|
|
83 -263.543632 0.317E-03 0.655376 0.334E-02 0.010349 0.322E-04 2239.5790
|
||
|
|
84 -263.543609 0.314E-03 0.655109 0.331E-02 0.010347 0.319E-04 2250.0702
|
||
|
|
85 -263.543627 0.311E-03 0.655221 0.328E-02 0.010349 0.316E-04 2259.6724
|
||
|
|
86 -263.543581 0.301E-03 0.654837 0.318E-02 0.010344 0.305E-04 2271.2598
|
||
|
|
87 -263.543606 0.298E-03 0.655092 0.315E-02 0.010347 0.303E-04 2283.1108
|
||
|
|
89 -263.543600 0.294E-03 0.655002 0.311E-02 0.010346 0.297E-04 2294.8978
|
||
|
|
90 -263.543636 0.292E-03 0.655487 0.311E-02 0.010348 0.295E-04 2296.9812
|
||
|
|
91 -263.543623 0.290E-03 0.655280 0.308E-02 0.010348 0.291E-04 2312.6582
|
||
|
|
92 -263.543576 0.290E-03 0.654788 0.309E-02 0.010344 0.291E-04 2323.4367
|
||
|
|
93 -263.543585 0.287E-03 0.654968 0.306E-02 0.010344 0.288E-04 2332.7732
|
||
|
|
94 -263.543539 0.279E-03 0.654450 0.299E-02 0.010340 0.280E-04 2334.3927
|
||
|
|
95 -263.543521 0.277E-03 0.654231 0.296E-02 0.010339 0.277E-04 2339.3710
|
||
|
|
96 -263.543501 0.275E-03 0.654020 0.294E-02 0.010337 0.275E-04 2349.3855
|
||
|
|
97 -263.543530 0.274E-03 0.654345 0.293E-02 0.010340 0.273E-04 2361.1937
|
||
|
|
98 -263.543495 0.273E-03 0.653980 0.292E-02 0.010336 0.272E-04 2364.9417
|
||
|
|
100 -263.543506 0.272E-03 0.654048 0.291E-02 0.010338 0.270E-04 2374.6160
|
||
|
|
101 -263.543503 0.269E-03 0.653985 0.288E-02 0.010338 0.267E-04 2377.0374
|
||
|
|
103 -263.543471 0.258E-03 0.653477 0.278E-02 0.010337 0.254E-04 2391.6588
|
||
|
|
104 -263.543461 0.256E-03 0.653404 0.275E-02 0.010336 0.252E-04 2406.2237
|
||
|
|
105 -263.543457 0.254E-03 0.653325 0.272E-02 0.010336 0.250E-04 2418.8377
|
||
|
|
106 -263.543498 0.255E-03 0.653934 0.277E-02 0.010338 0.248E-04 2421.0055
|
||
|
|
107 -263.543494 0.252E-03 0.653915 0.274E-02 0.010338 0.246E-04 2426.1111
|
||
|
|
109 -263.543562 0.252E-03 0.654643 0.274E-02 0.010344 0.246E-04 2433.1616
|
||
|
|
110 -263.543573 0.250E-03 0.654781 0.272E-02 0.010345 0.244E-04 2441.0946
|
||
|
|
111 -263.543601 0.249E-03 0.655049 0.271E-02 0.010348 0.243E-04 2453.0307
|
||
|
|
112 -263.543551 0.251E-03 0.654636 0.271E-02 0.010342 0.245E-04 2456.4112
|
||
|
|
113 -263.543513 0.251E-03 0.654270 0.271E-02 0.010338 0.246E-04 2467.6882
|
||
|
|
114 -263.543506 0.249E-03 0.654187 0.269E-02 0.010337 0.244E-04 2478.7150
|
||
|
|
115 -263.543479 0.249E-03 0.653876 0.269E-02 0.010335 0.243E-04 2487.0674
|
||
|
|
117 -263.543489 0.244E-03 0.653968 0.264E-02 0.010336 0.239E-04 2490.1711
|
||
|
|
118 -263.543470 0.243E-03 0.653747 0.263E-02 0.010334 0.238E-04 2498.0816
|
||
|
|
119 -263.543484 0.241E-03 0.653866 0.261E-02 0.010336 0.236E-04 2500.9274
|
||
|
|
120 -263.543501 0.240E-03 0.653998 0.259E-02 0.010338 0.235E-04 2513.9319
|
||
|
|
121 -263.543504 0.238E-03 0.654034 0.257E-02 0.010338 0.233E-04 2515.4385
|
||
|
|
122 -263.543457 0.241E-03 0.653546 0.259E-02 0.010334 0.236E-04 2524.7363
|
||
|
|
123 -263.543498 0.239E-03 0.653976 0.257E-02 0.010338 0.235E-04 2539.1579
|
||
|
|
124 -263.543491 0.237E-03 0.653896 0.255E-02 0.010337 0.233E-04 2552.0431
|
||
|
|
125 -263.543481 0.235E-03 0.653772 0.253E-02 0.010336 0.231E-04 2564.8665
|
||
|
|
126 -263.543431 0.239E-03 0.653251 0.256E-02 0.010331 0.235E-04 2577.4207
|
||
|
|
127 -263.543410 0.238E-03 0.653045 0.255E-02 0.010329 0.234E-04 2579.2504
|
||
|
|
128 -263.543411 0.236E-03 0.653099 0.253E-02 0.010329 0.232E-04 2592.7189
|
||
|
|
129 -263.543388 0.235E-03 0.652870 0.252E-02 0.010326 0.231E-04 2594.8901
|
||
|
|
131 -263.543419 0.235E-03 0.653336 0.254E-02 0.010328 0.229E-04 2606.4729
|
||
|
|
132 -263.543411 0.233E-03 0.653213 0.253E-02 0.010328 0.227E-04 2609.2942
|
||
|
|
133 -263.543453 0.227E-03 0.653586 0.246E-02 0.010333 0.221E-04 2610.8354
|
||
|
|
134 -263.543423 0.227E-03 0.653288 0.246E-02 0.010330 0.222E-04 2621.1790
|
||
|
|
135 -263.543393 0.227E-03 0.652978 0.246E-02 0.010327 0.222E-04 2625.0690
|
||
|
|
136 -263.543359 0.228E-03 0.652619 0.247E-02 0.010324 0.223E-04 2633.2001
|
||
|
|
137 -263.543364 0.227E-03 0.652652 0.246E-02 0.010324 0.221E-04 2646.2944
|
||
|
|
138 -263.543358 0.225E-03 0.652541 0.244E-02 0.010324 0.220E-04 2657.1274
|
||
|
|
139 -263.543352 0.223E-03 0.652430 0.242E-02 0.010324 0.218E-04 2659.5521
|
||
|
|
141 -263.543425 0.229E-03 0.653193 0.248E-02 0.010331 0.224E-04 2669.2569
|
||
|
|
142 -263.543427 0.228E-03 0.653179 0.246E-02 0.010332 0.222E-04 2677.7177
|
||
|
|
143 -263.543437 0.224E-03 0.653231 0.242E-02 0.010334 0.218E-04 2689.3854
|
||
|
|
144 -263.543455 0.223E-03 0.653542 0.242E-02 0.010334 0.217E-04 2695.2960
|
||
|
|
145 -263.543459 0.221E-03 0.653651 0.241E-02 0.010334 0.215E-04 2697.9199
|
||
|
|
146 -263.543441 0.220E-03 0.653429 0.240E-02 0.010332 0.214E-04 2706.9492
|
||
|
|
147 -263.543427 0.219E-03 0.653288 0.239E-02 0.010331 0.213E-04 2717.5872
|
||
|
|
148 -263.543457 0.220E-03 0.653575 0.239E-02 0.010334 0.214E-04 2723.6498
|
||
|
|
149 -263.543423 0.221E-03 0.653239 0.240E-02 0.010331 0.216E-04 2733.4677
|
||
|
|
151 -263.543428 0.218E-03 0.653214 0.237E-02 0.010332 0.213E-04 2743.8580
|
||
|
|
152 -263.543462 0.219E-03 0.653516 0.237E-02 0.010336 0.214E-04 2756.7682
|
||
|
|
153 -263.543458 0.217E-03 0.653448 0.235E-02 0.010336 0.212E-04 2766.1337
|
||
|
|
154 -263.543443 0.216E-03 0.653286 0.234E-02 0.010335 0.211E-04 2778.0581
|
||
|
|
155 -263.543445 0.215E-03 0.653287 0.233E-02 0.010335 0.210E-04 2788.5247
|
||
|
|
156 -263.543464 0.214E-03 0.653495 0.232E-02 0.010337 0.209E-04 2795.8249
|
||
|
|
157 -263.543449 0.213E-03 0.653325 0.231E-02 0.010335 0.208E-04 2801.7030
|
||
|
|
158 -263.543457 0.217E-03 0.653384 0.235E-02 0.010337 0.211E-04 2808.1512
|
||
|
|
159 -263.543471 0.216E-03 0.653509 0.234E-02 0.010338 0.210E-04 2815.6620
|
||
|
|
160 -263.543465 0.215E-03 0.653444 0.232E-02 0.010338 0.208E-04 2825.1402
|
||
|
|
161 -263.543461 0.213E-03 0.653363 0.231E-02 0.010338 0.207E-04 2828.5341
|
||
|
|
162 -263.543451 0.212E-03 0.653274 0.230E-02 0.010337 0.206E-04 2832.1796
|
||
|
|
163 -263.543466 0.211E-03 0.653443 0.229E-02 0.010338 0.205E-04 2844.2214
|
||
|
|
165 -263.543455 0.209E-03 0.653294 0.226E-02 0.010337 0.203E-04 2855.0601
|
||
|
|
166 -263.543426 0.210E-03 0.652992 0.227E-02 0.010334 0.204E-04 2856.5964
|
||
|
|
167 -263.543433 0.209E-03 0.653107 0.226E-02 0.010335 0.203E-04 2862.3202
|
||
|
|
168 -263.543435 0.207E-03 0.653116 0.225E-02 0.010335 0.201E-04 2870.9912
|
||
|
|
169 -263.543426 0.206E-03 0.653036 0.224E-02 0.010334 0.200E-04 2879.6708
|
||
|
|
170 -263.543445 0.200E-03 0.653284 0.218E-02 0.010335 0.192E-04 2894.6630
|
||
|
|
171 -263.543443 0.199E-03 0.653287 0.217E-02 0.010335 0.191E-04 2902.1681
|
||
|
|
172 -263.543446 0.197E-03 0.653298 0.215E-02 0.010335 0.190E-04 2914.0392
|
||
|
|
173 -263.543444 0.196E-03 0.653273 0.214E-02 0.010335 0.189E-04 2917.0875
|
||
|
|
174 -263.543464 0.196E-03 0.653501 0.214E-02 0.010337 0.189E-04 2925.7846
|
||
|
|
175 -263.543454 0.195E-03 0.653373 0.213E-02 0.010336 0.188E-04 2936.9959
|
||
|
|
176 -263.543442 0.195E-03 0.653258 0.212E-02 0.010335 0.187E-04 2942.5908
|
||
|
|
177 -263.543444 0.194E-03 0.653286 0.211E-02 0.010335 0.186E-04 2951.1831
|
||
|
|
179 -263.543411 0.193E-03 0.652925 0.211E-02 0.010332 0.186E-04 2954.0205
|
||
|
|
180 -263.543395 0.193E-03 0.652829 0.211E-02 0.010329 0.185E-04 2958.0165
|
||
|
|
181 -263.543386 0.192E-03 0.652754 0.210E-02 0.010328 0.184E-04 2970.0658
|
||
|
|
182 -263.543393 0.191E-03 0.652838 0.209E-02 0.010329 0.183E-04 2980.2197
|
||
|
|
184 -263.543390 0.189E-03 0.652845 0.207E-02 0.010328 0.181E-04 2982.2989
|
||
|
|
185 -263.543404 0.189E-03 0.652947 0.206E-02 0.010330 0.181E-04 2984.5651
|
||
|
|
186 -263.543413 0.188E-03 0.653002 0.205E-02 0.010331 0.181E-04 2993.2493
|
||
|
|
187 -263.543404 0.187E-03 0.652888 0.204E-02 0.010330 0.180E-04 2995.2519
|
||
|
|
188 -263.543423 0.187E-03 0.653100 0.204E-02 0.010332 0.180E-04 3002.8861
|
||
|
|
189 -263.543440 0.186E-03 0.653224 0.203E-02 0.010335 0.180E-04 3008.6877
|
||
|
|
190 -263.543478 0.189E-03 0.653631 0.206E-02 0.010338 0.183E-04 3019.1269
|
||
|
|
191 -263.543492 0.189E-03 0.653786 0.205E-02 0.010339 0.182E-04 3026.2872
|
||
|
|
192 -263.543496 0.188E-03 0.653877 0.204E-02 0.010339 0.181E-04 3032.5443
|
||
|
|
193 -263.543497 0.187E-03 0.653867 0.203E-02 0.010340 0.180E-04 3038.8076
|
||
|
|
194 -263.543502 0.186E-03 0.653953 0.202E-02 0.010340 0.180E-04 3052.0939
|
||
|
|
195 -263.543495 0.185E-03 0.653889 0.201E-02 0.010339 0.179E-04 3054.8669
|
||
|
|
196 -263.543502 0.184E-03 0.653949 0.200E-02 0.010340 0.178E-04 3057.9088
|
||
|
|
197 -263.543496 0.184E-03 0.653903 0.199E-02 0.010339 0.177E-04 3066.2872
|
||
|
|
198 -263.543496 0.183E-03 0.653886 0.198E-02 0.010339 0.176E-04 3073.2442
|
||
|
|
199 -263.543497 0.182E-03 0.653905 0.197E-02 0.010339 0.175E-04 3074.4679
|
||
|
|
201 -263.543494 0.180E-03 0.653848 0.196E-02 0.010339 0.174E-04 3083.7856
|
||
|
|
202 -263.543494 0.177E-03 0.653924 0.192E-02 0.010338 0.171E-04 3085.5699
|
||
|
|
203 -263.543493 0.177E-03 0.653885 0.192E-02 0.010338 0.170E-04 3093.3675
|
||
|
|
204 -263.543531 0.180E-03 0.654339 0.196E-02 0.010342 0.172E-04 3094.5155
|
||
|
|
205 -263.543519 0.179E-03 0.654211 0.195E-02 0.010340 0.172E-04 3097.0969
|
||
|
|
206 -263.543507 0.179E-03 0.654095 0.195E-02 0.010339 0.171E-04 3100.3759
|
||
|
|
207 -263.543510 0.178E-03 0.654116 0.194E-02 0.010339 0.171E-04 3110.1916
|
||
|
|
208 -263.543500 0.177E-03 0.654011 0.193E-02 0.010338 0.170E-04 3112.8236
|
||
|
|
209 -263.543515 0.177E-03 0.654168 0.193E-02 0.010340 0.170E-04 3116.0328
|
||
|
|
210 -263.543532 0.177E-03 0.654352 0.193E-02 0.010342 0.170E-04 3119.9058
|
||
|
|
212 -263.543579 0.175E-03 0.654795 0.190E-02 0.010347 0.167E-04 3123.9922
|
||
|
|
213 -263.543568 0.174E-03 0.654670 0.190E-02 0.010346 0.167E-04 3131.2231
|
||
|
|
214 -263.543562 0.174E-03 0.654585 0.189E-02 0.010345 0.166E-04 3133.2680
|
||
|
|
215 -263.543571 0.173E-03 0.654705 0.189E-02 0.010346 0.165E-04 3143.6334
|
||
|
|
216 -263.543556 0.173E-03 0.654568 0.188E-02 0.010344 0.165E-04 3154.1729
|
||
|
|
217 -263.543561 0.172E-03 0.654638 0.188E-02 0.010345 0.165E-04 3157.2329
|
||
|
|
218 -263.543560 0.171E-03 0.654638 0.187E-02 0.010345 0.164E-04 3167.3655
|
||
|
|
220 -263.543544 0.170E-03 0.654423 0.186E-02 0.010343 0.163E-04 3172.4233
|
||
|
|
221 -263.543525 0.171E-03 0.654203 0.186E-02 0.010342 0.163E-04 3180.3415
|
||
|
|
222 -263.543520 0.170E-03 0.654144 0.186E-02 0.010342 0.162E-04 3182.0160
|
||
|
|
223 -263.543520 0.167E-03 0.654138 0.182E-02 0.010341 0.159E-04 3184.0513
|
||
|
|
224 -263.543533 0.167E-03 0.654261 0.182E-02 0.010343 0.159E-04 3193.3328
|
||
|
|
226 -263.543514 0.167E-03 0.654063 0.182E-02 0.010341 0.159E-04 3200.6873
|
||
|
|
227 -263.543504 0.166E-03 0.653931 0.181E-02 0.010340 0.159E-04 3207.0719
|
||
|
|
228 -263.543498 0.165E-03 0.653859 0.181E-02 0.010340 0.158E-04 3216.0908
|
||
|
|
229 -263.543505 0.165E-03 0.653943 0.180E-02 0.010340 0.157E-04 3225.5850
|
||
|
|
230 -263.543500 0.164E-03 0.653878 0.179E-02 0.010340 0.157E-04 3229.7021
|
||
|
|
231 -263.543484 0.164E-03 0.653708 0.180E-02 0.010338 0.157E-04 3237.0481
|
||
|
|
232 -263.543480 0.164E-03 0.653673 0.179E-02 0.010338 0.156E-04 3245.1295
|
||
|
|
233 -263.543486 0.163E-03 0.653777 0.178E-02 0.010338 0.156E-04 3248.1934
|
||
|
|
234 -263.543475 0.163E-03 0.653662 0.178E-02 0.010337 0.155E-04 3251.4896
|
||
|
|
235 -263.543488 0.163E-03 0.653781 0.178E-02 0.010339 0.155E-04 3255.8363
|
||
|
|
236 -263.543480 0.162E-03 0.653781 0.177E-02 0.010336 0.155E-04 3259.2710
|
||
|
|
237 -263.543463 0.163E-03 0.653591 0.177E-02 0.010335 0.155E-04 3263.7922
|
||
|
|
240 -263.543463 0.161E-03 0.653596 0.175E-02 0.010335 0.154E-04 3266.4917
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.033459483822640E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.042019 GB ] [ VIRT MEM : 15.281380 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4722.319234 s ] [ CPU TIME: 597995.476044 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310708
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.042019 GB ] [ VIRT MEM : 15.281380 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4722.382678 s ] [ CPU TIME: 598003.594961 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310708
|
||
|
|
* pt2_n_tasks_max 132
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9047506780246860
|
||
|
|
|
||
|
|
Summary at N_det = 1310720
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.46266242
|
||
|
|
# PT2 -0.08080023 0.00016097
|
||
|
|
# rPT2 -0.07997373 0.00015932
|
||
|
|
#
|
||
|
|
# E+PT2 -263.54346264 0.00016097
|
||
|
|
# E+rPT2 -263.54263615 0.00015932
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1310720
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.219340539314768E-003
|
||
|
|
E = -263.462662416353
|
||
|
|
Variance = 0.653595610661435 +/- 1.754971543308235E-003
|
||
|
|
PT norm = 0.101659209313404 +/- 7.563003065366340E-005
|
||
|
|
PT2 = -8.080022734253796E-002 +/- 1.609703098613175E-004
|
||
|
|
rPT2 = -7.997373123254836E-002 +/- 1.593237633193109E-004
|
||
|
|
E+PT2 = -263.543462643696 +/- 1.609703098613175E-004
|
||
|
|
E+rPT2 = -263.542636147586 +/- 1.593237633193109E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.15562890762
|
||
|
|
Vee = 296.416154534521
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.194767786089
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0879 -263.60531035
|
||
|
|
-0.0962 -263.60570400
|
||
|
|
-0.1060 -263.60418996
|
||
|
|
-0.1184 -263.60217999
|
||
|
|
-0.1358 -263.59909070
|
||
|
|
-0.1604 -263.59529526
|
||
|
|
-0.1937 -263.59106600
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 218536
|
||
|
|
* Number of unique beta determinants 218527
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.649578 GB ] [ VIRT MEM : 15.460407 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4749.184903 s ] [ CPU TIME: 601382.313729 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2621440
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 4.819099608808756
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4626624163 0.003219 0.181E-02
|
||
|
|
1 -263.4759185717 0.003208 0.259E-03
|
||
|
|
2 -263.4762621840 0.003344 0.218E-04
|
||
|
|
3 -263.4763293828 0.003418 0.283E-05
|
||
|
|
4 -263.4763459111 0.003440 0.792E-06
|
||
|
|
5 -263.4763510068 0.003445 0.233E-06
|
||
|
|
6 -263.4763523466 0.003448 0.541E-07
|
||
|
|
7 -263.4763526485 0.003449 0.118E-07
|
||
|
|
8 -263.4763527099 0.003448 0.257E-08
|
||
|
|
9 -263.4763527232 0.003448 0.554E-09
|
||
|
|
10 -263.4763527262 0.003447 0.120E-09
|
||
|
|
11 -263.4763527268 0.003447 0.255E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.453156 GB ] [ VIRT MEM : 18.921612 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5034.496707 s ] [ CPU TIME: 637419.238923 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.601547 GB ] [ VIRT MEM : 15.398159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5034.806957 s ] [ CPU TIME: 637439.404575 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4763527268478
|
||
|
|
* S^2 of state 1 0.3447227084335235E-02
|
||
|
|
* Saved determinants 2621440
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.588020 GB ] [ VIRT MEM : 15.398159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5051.202290 s ] [ CPU TIME: 637650.020462 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621418
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.642441 GB ] [ VIRT MEM : 15.441128 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5052.027829 s ] [ CPU TIME: 637748.805204 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621418
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
* PT2 Energy denominator -263.4763527268478
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.032967 GB ] [ VIRT MEM : 15.855209 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5052.778902 s ] [ CPU TIME: 637844.941821 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621418
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.052719 GB ] [ VIRT MEM : 15.874744 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5052.821846 s ] [ CPU TIME: 637850.437971 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621418
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
* Number of tasks 2861918
|
||
|
|
* Number of fragmented tasks 10270
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 50.31359856896103
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.549270 0.115E-02 0.599486 0.836E-02 0.009166 0.158E-03 1379.3852
|
||
|
|
4 -263.549097 0.778E-03 0.595143 0.695E-02 0.009183 0.109E-03 1698.2925
|
||
|
|
5 -263.549084 0.598E-03 0.595023 0.537E-02 0.009179 0.830E-04 1957.0531
|
||
|
|
6 -263.549596 0.698E-03 0.601661 0.787E-02 0.009215 0.760E-04 2226.1282
|
||
|
|
7 -263.548986 0.852E-03 0.594551 0.989E-02 0.009166 0.788E-04 2425.9247
|
||
|
|
8 -263.549342 0.811E-03 0.598351 0.931E-02 0.009202 0.765E-04 2676.0104
|
||
|
|
9 -263.549868 0.898E-03 0.603851 0.999E-02 0.009249 0.826E-04 2917.4323
|
||
|
|
10 -263.550081 0.830E-03 0.606865 0.943E-02 0.009256 0.734E-04 2955.3819
|
||
|
|
11 -263.550155 0.752E-03 0.607571 0.854E-02 0.009266 0.669E-04 3008.1674
|
||
|
|
12 -263.549788 0.778E-03 0.603793 0.867E-02 0.009228 0.714E-04 3150.5817
|
||
|
|
13 -263.549745 0.714E-03 0.603520 0.797E-02 0.009224 0.655E-04 3207.0087
|
||
|
|
14 -263.549889 0.677E-03 0.606267 0.781E-02 0.009225 0.613E-04 3334.3796
|
||
|
|
15 -263.549586 0.701E-03 0.603530 0.778E-02 0.009187 0.688E-04 3446.1270
|
||
|
|
16 -263.549505 0.660E-03 0.602660 0.732E-02 0.009178 0.649E-04 3463.8021
|
||
|
|
17 -263.549717 0.649E-03 0.605197 0.728E-02 0.009196 0.628E-04 3505.6201
|
||
|
|
18 -263.549808 0.618E-03 0.606587 0.700E-02 0.009202 0.594E-04 3602.7507
|
||
|
|
19 -263.549797 0.584E-03 0.606849 0.662E-02 0.009198 0.563E-04 3777.6212
|
||
|
|
20 -263.549800 0.559E-03 0.606561 0.633E-02 0.009201 0.536E-04 3932.6437
|
||
|
|
21 -263.549753 0.533E-03 0.606449 0.602E-02 0.009194 0.515E-04 3954.4764
|
||
|
|
22 -263.549654 0.518E-03 0.605095 0.590E-02 0.009186 0.497E-04 4006.7376
|
||
|
|
23 -263.549711 0.495E-03 0.605487 0.564E-02 0.009195 0.476E-04 4044.8274
|
||
|
|
24 -263.549711 0.474E-03 0.605244 0.540E-02 0.009198 0.457E-04 4095.9892
|
||
|
|
25 -263.549620 0.464E-03 0.604180 0.529E-02 0.009190 0.444E-04 4140.9221
|
||
|
|
26 -263.549593 0.448E-03 0.603646 0.513E-02 0.009193 0.425E-04 4174.7799
|
||
|
|
27 -263.549461 0.451E-03 0.602626 0.504E-02 0.009175 0.446E-04 4333.5452
|
||
|
|
28 -263.549402 0.438E-03 0.601675 0.495E-02 0.009173 0.430E-04 4460.7567
|
||
|
|
29 -263.549416 0.426E-03 0.602205 0.485E-02 0.009170 0.413E-04 4566.2263
|
||
|
|
30 -263.549275 0.435E-03 0.600703 0.492E-02 0.009156 0.422E-04 4679.6909
|
||
|
|
31 -263.549184 0.436E-03 0.600245 0.487E-02 0.009140 0.427E-04 4725.0159
|
||
|
|
32 -263.549052 0.433E-03 0.598743 0.481E-02 0.009129 0.427E-04 4820.6552
|
||
|
|
33 -263.549067 0.419E-03 0.598619 0.466E-02 0.009133 0.416E-04 4869.3213
|
||
|
|
34 -263.549155 0.416E-03 0.599578 0.462E-02 0.009141 0.410E-04 4990.9153
|
||
|
|
35 -263.549027 0.420E-03 0.598606 0.461E-02 0.009123 0.416E-04 5036.6326
|
||
|
|
36 -263.549068 0.410E-03 0.598720 0.449E-02 0.009131 0.412E-04 5078.4390
|
||
|
|
37 -263.549015 0.405E-03 0.598375 0.439E-02 0.009123 0.416E-04 5115.6888
|
||
|
|
38 -263.549011 0.394E-03 0.598544 0.427E-02 0.009120 0.406E-04 5145.2076
|
||
|
|
39 -263.548936 0.390E-03 0.597962 0.417E-02 0.009109 0.414E-04 5190.0390
|
||
|
|
40 -263.548983 0.383E-03 0.598492 0.410E-02 0.009112 0.405E-04 5233.3531
|
||
|
|
41 -263.548989 0.373E-03 0.598530 0.400E-02 0.009112 0.395E-04 5304.1510
|
||
|
|
42 -263.548915 0.366E-03 0.597601 0.398E-02 0.009107 0.372E-04 5372.2061
|
||
|
|
43 -263.548858 0.362E-03 0.596656 0.400E-02 0.009106 0.364E-04 5466.3009
|
||
|
|
44 -263.548787 0.367E-03 0.595925 0.405E-02 0.009098 0.365E-04 5490.6027
|
||
|
|
45 -263.548882 0.371E-03 0.597032 0.411E-02 0.009105 0.364E-04 5537.9290
|
||
|
|
46 -263.548878 0.363E-03 0.597058 0.402E-02 0.009104 0.357E-04 5556.4562
|
||
|
|
47 -263.548914 0.348E-03 0.597601 0.388E-02 0.009106 0.341E-04 5615.6688
|
||
|
|
48 -263.548838 0.349E-03 0.596763 0.389E-02 0.009099 0.340E-04 5655.7086
|
||
|
|
49 -263.548865 0.343E-03 0.596992 0.382E-02 0.009102 0.335E-04 5693.9670
|
||
|
|
50 -263.549033 0.383E-03 0.598681 0.418E-02 0.009119 0.376E-04 5746.6175
|
||
|
|
51 -263.549013 0.376E-03 0.598307 0.411E-02 0.009119 0.369E-04 5776.8720
|
||
|
|
52 -263.549010 0.372E-03 0.598155 0.404E-02 0.009121 0.370E-04 5806.7477
|
||
|
|
53 -263.549063 0.369E-03 0.598696 0.400E-02 0.009126 0.367E-04 5828.3297
|
||
|
|
54 -263.549039 0.363E-03 0.598347 0.394E-02 0.009125 0.360E-04 5859.9018
|
||
|
|
55 -263.548998 0.353E-03 0.597969 0.384E-02 0.009121 0.350E-04 5885.6314
|
||
|
|
56 -263.548989 0.347E-03 0.597842 0.377E-02 0.009121 0.344E-04 5902.1635
|
||
|
|
57 -263.549053 0.347E-03 0.598487 0.376E-02 0.009127 0.344E-04 5905.7925
|
||
|
|
58 -263.549102 0.344E-03 0.599051 0.373E-02 0.009132 0.339E-04 5944.0804
|
||
|
|
59 -263.549248 0.368E-03 0.600675 0.401E-02 0.009145 0.358E-04 5949.4336
|
||
|
|
60 -263.549231 0.363E-03 0.600480 0.395E-02 0.009144 0.352E-04 5965.3081
|
||
|
|
61 -263.549272 0.359E-03 0.600998 0.392E-02 0.009147 0.348E-04 5990.3701
|
||
|
|
62 -263.549247 0.354E-03 0.600706 0.387E-02 0.009144 0.343E-04 6014.9892
|
||
|
|
63 -263.549190 0.355E-03 0.600016 0.388E-02 0.009140 0.341E-04 6055.7799
|
||
|
|
64 -263.549167 0.350E-03 0.599562 0.385E-02 0.009140 0.336E-04 6059.8996
|
||
|
|
65 -263.549148 0.345E-03 0.599408 0.379E-02 0.009138 0.331E-04 6074.8522
|
||
|
|
67 -263.549216 0.338E-03 0.600124 0.371E-02 0.009144 0.324E-04 6100.6883
|
||
|
|
68 -263.549260 0.336E-03 0.600532 0.368E-02 0.009149 0.323E-04 6127.5896
|
||
|
|
69 -263.549231 0.334E-03 0.600326 0.366E-02 0.009145 0.320E-04 6167.1861
|
||
|
|
71 -263.549229 0.324E-03 0.600358 0.355E-02 0.009144 0.311E-04 6203.4361
|
||
|
|
72 -263.549155 0.328E-03 0.599594 0.359E-02 0.009137 0.315E-04 6207.0629
|
||
|
|
73 -263.549217 0.330E-03 0.600361 0.362E-02 0.009142 0.314E-04 6220.2932
|
||
|
|
74 -263.549245 0.326E-03 0.600678 0.359E-02 0.009144 0.311E-04 6261.6752
|
||
|
|
75 -263.549226 0.323E-03 0.600425 0.355E-02 0.009143 0.307E-04 6277.4599
|
||
|
|
76 -263.549176 0.322E-03 0.599893 0.354E-02 0.009138 0.306E-04 6294.4064
|
||
|
|
77 -263.549241 0.323E-03 0.600573 0.353E-02 0.009144 0.309E-04 6334.9967
|
||
|
|
78 -263.549237 0.319E-03 0.600545 0.349E-02 0.009144 0.305E-04 6369.1223
|
||
|
|
79 -263.549327 0.328E-03 0.601435 0.356E-02 0.009153 0.316E-04 6377.8025
|
||
|
|
80 -263.549272 0.328E-03 0.600808 0.357E-02 0.009148 0.315E-04 6417.0956
|
||
|
|
81 -263.549293 0.325E-03 0.601037 0.353E-02 0.009150 0.312E-04 6430.0021
|
||
|
|
82 -263.549265 0.322E-03 0.600724 0.350E-02 0.009148 0.309E-04 6459.8009
|
||
|
|
83 -263.549243 0.319E-03 0.600524 0.346E-02 0.009145 0.306E-04 6463.9796
|
||
|
|
84 -263.549239 0.317E-03 0.600371 0.345E-02 0.009146 0.302E-04 6496.8551
|
||
|
|
85 -263.549331 0.326E-03 0.601249 0.352E-02 0.009156 0.315E-04 6519.9171
|
||
|
|
86 -263.549346 0.323E-03 0.601426 0.348E-02 0.009158 0.312E-04 6556.6925
|
||
|
|
87 -263.549339 0.319E-03 0.601329 0.345E-02 0.009158 0.308E-04 6587.0476
|
||
|
|
88 -263.549295 0.319E-03 0.600832 0.344E-02 0.009153 0.307E-04 6591.3151
|
||
|
|
89 -263.549297 0.315E-03 0.600823 0.340E-02 0.009154 0.304E-04 6614.4305
|
||
|
|
90 -263.549296 0.312E-03 0.600691 0.337E-02 0.009155 0.301E-04 6619.7172
|
||
|
|
91 -263.549291 0.308E-03 0.600638 0.333E-02 0.009154 0.297E-04 6660.3944
|
||
|
|
92 -263.549345 0.310E-03 0.601282 0.336E-02 0.009159 0.297E-04 6682.0003
|
||
|
|
93 -263.549369 0.307E-03 0.601604 0.334E-02 0.009160 0.293E-04 6708.6310
|
||
|
|
94 -263.549345 0.305E-03 0.601282 0.332E-02 0.009158 0.290E-04 6718.1258
|
||
|
|
95 -263.549329 0.302E-03 0.601063 0.330E-02 0.009157 0.287E-04 6731.1770
|
||
|
|
96 -263.549283 0.302E-03 0.600628 0.329E-02 0.009152 0.289E-04 6758.4106
|
||
|
|
97 -263.549279 0.299E-03 0.600591 0.326E-02 0.009151 0.286E-04 6788.1930
|
||
|
|
98 -263.549269 0.296E-03 0.600488 0.322E-02 0.009150 0.283E-04 6798.5968
|
||
|
|
100 -263.549237 0.292E-03 0.600200 0.317E-02 0.009146 0.280E-04 6825.0315
|
||
|
|
101 -263.549214 0.290E-03 0.599980 0.314E-02 0.009144 0.278E-04 6832.6699
|
||
|
|
102 -263.549281 0.303E-03 0.600643 0.328E-02 0.009152 0.291E-04 6839.3877
|
||
|
|
103 -263.549241 0.302E-03 0.600234 0.327E-02 0.009148 0.291E-04 6869.4778
|
||
|
|
104 -263.549251 0.300E-03 0.600287 0.324E-02 0.009149 0.288E-04 6907.3135
|
||
|
|
105 -263.549238 0.297E-03 0.600081 0.321E-02 0.009149 0.285E-04 6938.5860
|
||
|
|
106 -263.549264 0.295E-03 0.600306 0.319E-02 0.009152 0.284E-04 6941.7849
|
||
|
|
107 -263.549290 0.294E-03 0.600586 0.317E-02 0.009154 0.283E-04 6950.7477
|
||
|
|
108 -263.549272 0.292E-03 0.600373 0.315E-02 0.009153 0.280E-04 6953.7580
|
||
|
|
109 -263.549292 0.292E-03 0.600713 0.315E-02 0.009153 0.281E-04 6969.1790
|
||
|
|
110 -263.549271 0.290E-03 0.600475 0.313E-02 0.009151 0.279E-04 6989.4018
|
||
|
|
111 -263.549288 0.288E-03 0.600740 0.311E-02 0.009152 0.277E-04 7021.2060
|
||
|
|
112 -263.549281 0.286E-03 0.600597 0.309E-02 0.009152 0.275E-04 7024.9288
|
||
|
|
113 -263.549272 0.283E-03 0.600488 0.306E-02 0.009151 0.272E-04 7051.0097
|
||
|
|
114 -263.549237 0.283E-03 0.600106 0.306E-02 0.009148 0.272E-04 7083.0107
|
||
|
|
115 -263.549185 0.285E-03 0.599544 0.309E-02 0.009143 0.274E-04 7102.9262
|
||
|
|
116 -263.549208 0.286E-03 0.599731 0.310E-02 0.009146 0.274E-04 7109.4230
|
||
|
|
118 -263.549230 0.282E-03 0.600083 0.306E-02 0.009147 0.270E-04 7131.7587
|
||
|
|
119 -263.549221 0.280E-03 0.599987 0.303E-02 0.009145 0.268E-04 7136.7061
|
||
|
|
120 -263.549252 0.279E-03 0.600310 0.303E-02 0.009148 0.267E-04 7173.5314
|
||
|
|
121 -263.549282 0.279E-03 0.600593 0.302E-02 0.009152 0.267E-04 7179.3759
|
||
|
|
122 -263.549299 0.277E-03 0.600748 0.299E-02 0.009154 0.265E-04 7205.1427
|
||
|
|
123 -263.549363 0.282E-03 0.601328 0.303E-02 0.009161 0.274E-04 7239.3643
|
||
|
|
124 -263.549344 0.280E-03 0.601145 0.301E-02 0.009159 0.272E-04 7274.6786
|
||
|
|
125 -263.549296 0.282E-03 0.600618 0.303E-02 0.009155 0.273E-04 7306.8118
|
||
|
|
126 -263.549221 0.279E-03 0.599768 0.300E-02 0.009150 0.271E-04 7339.4936
|
||
|
|
127 -263.549240 0.277E-03 0.599948 0.298E-02 0.009152 0.269E-04 7346.7741
|
||
|
|
128 -263.549298 0.281E-03 0.600463 0.300E-02 0.009158 0.276E-04 7383.8262
|
||
|
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|
|
297 -263.549279 0.184E-03 0.600719 0.198E-02 0.009153 0.179E-04 9879.4216
|
||
|
|
298 -263.549284 0.184E-03 0.600802 0.198E-02 0.009153 0.178E-04 9893.1888
|
||
|
|
299 -263.549281 0.183E-03 0.600756 0.197E-02 0.009152 0.178E-04 9909.4918
|
||
|
|
300 -263.549274 0.183E-03 0.600695 0.197E-02 0.009152 0.177E-04 9915.1615
|
||
|
|
301 -263.549263 0.182E-03 0.600574 0.196E-02 0.009151 0.177E-04 9919.2993
|
||
|
|
302 -263.549264 0.182E-03 0.600577 0.196E-02 0.009151 0.176E-04 9934.3783
|
||
|
|
303 -263.549264 0.181E-03 0.600580 0.195E-02 0.009151 0.176E-04 9938.8034
|
||
|
|
304 -263.549292 0.183E-03 0.600901 0.197E-02 0.009153 0.177E-04 9946.8231
|
||
|
|
305 -263.549277 0.183E-03 0.600744 0.197E-02 0.009152 0.177E-04 9959.1365
|
||
|
|
306 -263.549287 0.182E-03 0.600828 0.197E-02 0.009153 0.176E-04 9974.8153
|
||
|
|
307 -263.549293 0.182E-03 0.600908 0.196E-02 0.009154 0.175E-04 10000.5574
|
||
|
|
308 -263.549297 0.181E-03 0.600947 0.196E-02 0.009154 0.175E-04 10007.3863
|
||
|
|
310 -263.549300 0.180E-03 0.600991 0.195E-02 0.009154 0.174E-04 10030.1127
|
||
|
|
311 -263.549290 0.180E-03 0.600909 0.194E-02 0.009153 0.174E-04 10045.7405
|
||
|
|
312 -263.549282 0.180E-03 0.600842 0.194E-02 0.009152 0.174E-04 10059.6272
|
||
|
|
313 -263.549277 0.179E-03 0.600795 0.193E-02 0.009151 0.173E-04 10068.3942
|
||
|
|
314 -263.549274 0.179E-03 0.600744 0.193E-02 0.009151 0.173E-04 10075.2871
|
||
|
|
315 -263.549273 0.178E-03 0.600730 0.192E-02 0.009151 0.172E-04 10077.1977
|
||
|
|
316 -263.549263 0.178E-03 0.600622 0.192E-02 0.009150 0.172E-04 10095.5124
|
||
|
|
317 -263.549256 0.177E-03 0.600536 0.191E-02 0.009150 0.171E-04 10112.9803
|
||
|
|
318 -263.549252 0.177E-03 0.600499 0.191E-02 0.009149 0.171E-04 10116.7193
|
||
|
|
319 -263.549247 0.176E-03 0.600398 0.190E-02 0.009149 0.169E-04 10123.4714
|
||
|
|
320 -263.549246 0.175E-03 0.600383 0.189E-02 0.009149 0.168E-04 10141.6800
|
||
|
|
322 -263.549243 0.174E-03 0.600337 0.189E-02 0.009149 0.168E-04 10162.9580
|
||
|
|
323 -263.549262 0.175E-03 0.600550 0.189E-02 0.009151 0.168E-04 10166.4316
|
||
|
|
324 -263.549279 0.175E-03 0.600721 0.189E-02 0.009152 0.168E-04 10172.4501
|
||
|
|
325 -263.549283 0.175E-03 0.600756 0.189E-02 0.009153 0.168E-04 10189.3552
|
||
|
|
327 -263.549269 0.174E-03 0.600601 0.188E-02 0.009152 0.167E-04 10194.0615
|
||
|
|
328 -263.549279 0.173E-03 0.600684 0.188E-02 0.009153 0.167E-04 10213.2551
|
||
|
|
329 -263.549281 0.173E-03 0.600721 0.187E-02 0.009153 0.166E-04 10230.5747
|
||
|
|
330 -263.549296 0.173E-03 0.600894 0.187E-02 0.009154 0.166E-04 10242.2062
|
||
|
|
331 -263.549285 0.173E-03 0.600770 0.187E-02 0.009153 0.166E-04 10259.7313
|
||
|
|
332 -263.549296 0.173E-03 0.600899 0.187E-02 0.009154 0.166E-04 10272.7254
|
||
|
|
335 -263.549286 0.172E-03 0.600796 0.187E-02 0.009153 0.166E-04 10285.5670
|
||
|
|
336 -263.549269 0.173E-03 0.600618 0.187E-02 0.009151 0.166E-04 10288.2268
|
||
|
|
337 -263.549264 0.172E-03 0.600570 0.186E-02 0.009151 0.166E-04 10292.0775
|
||
|
|
338 -263.549259 0.171E-03 0.600509 0.186E-02 0.009150 0.164E-04 10301.7295
|
||
|
|
340 -263.549241 0.171E-03 0.600307 0.185E-02 0.009149 0.164E-04 10303.6888
|
||
|
|
341 -263.549253 0.171E-03 0.600440 0.185E-02 0.009150 0.163E-04 10306.4158
|
||
|
|
342 -263.549247 0.170E-03 0.600368 0.185E-02 0.009149 0.163E-04 10329.0396
|
||
|
|
343 -263.549236 0.170E-03 0.600249 0.185E-02 0.009148 0.163E-04 10336.2594
|
||
|
|
344 -263.549231 0.170E-03 0.600204 0.184E-02 0.009148 0.163E-04 10343.8211
|
||
|
|
345 -263.549235 0.169E-03 0.600236 0.184E-02 0.009148 0.162E-04 10345.4884
|
||
|
|
346 -263.549220 0.170E-03 0.600085 0.184E-02 0.009147 0.162E-04 10368.4621
|
||
|
|
347 -263.549223 0.169E-03 0.600140 0.183E-02 0.009147 0.162E-04 10376.7688
|
||
|
|
348 -263.549216 0.169E-03 0.600059 0.183E-02 0.009146 0.162E-04 10382.6122
|
||
|
|
349 -263.549214 0.168E-03 0.600017 0.183E-02 0.009146 0.161E-04 10386.8088
|
||
|
|
350 -263.549226 0.168E-03 0.600147 0.183E-02 0.009147 0.161E-04 10405.5713
|
||
|
|
351 -263.549226 0.168E-03 0.600149 0.182E-02 0.009147 0.161E-04 10410.8732
|
||
|
|
352 -263.549225 0.167E-03 0.600127 0.182E-02 0.009147 0.160E-04 10424.8854
|
||
|
|
353 -263.549220 0.167E-03 0.600070 0.181E-02 0.009147 0.160E-04 10428.6057
|
||
|
|
355 -263.549228 0.166E-03 0.600154 0.180E-02 0.009148 0.159E-04 10435.9962
|
||
|
|
356 -263.549222 0.166E-03 0.600080 0.180E-02 0.009147 0.159E-04 10444.1977
|
||
|
|
357 -263.549218 0.165E-03 0.600041 0.179E-02 0.009147 0.158E-04 10462.8313
|
||
|
|
358 -263.549209 0.165E-03 0.599945 0.179E-02 0.009146 0.158E-04 10465.1589
|
||
|
|
359 -263.549254 0.167E-03 0.600423 0.180E-02 0.009150 0.160E-04 10482.2815
|
||
|
|
360 -263.549266 0.167E-03 0.600532 0.180E-02 0.009151 0.160E-04 10491.2657
|
||
|
|
361 -263.549281 0.167E-03 0.600653 0.180E-02 0.009153 0.161E-04 10510.4333
|
||
|
|
362 -263.549277 0.166E-03 0.600607 0.179E-02 0.009153 0.160E-04 10519.0069
|
||
|
|
363 -263.549271 0.166E-03 0.600555 0.179E-02 0.009152 0.160E-04 10533.2817
|
||
|
|
364 -263.549270 0.166E-03 0.600545 0.179E-02 0.009152 0.160E-04 10541.5524
|
||
|
|
365 -263.549258 0.166E-03 0.600417 0.179E-02 0.009151 0.160E-04 10546.3372
|
||
|
|
367 -263.549259 0.165E-03 0.600405 0.178E-02 0.009151 0.159E-04 10555.2236
|
||
|
|
368 -263.549264 0.164E-03 0.600436 0.177E-02 0.009152 0.158E-04 10559.0454
|
||
|
|
369 -263.549278 0.164E-03 0.600580 0.177E-02 0.009153 0.159E-04 10572.9184
|
||
|
|
370 -263.549279 0.164E-03 0.600596 0.177E-02 0.009153 0.158E-04 10576.8816
|
||
|
|
371 -263.549271 0.164E-03 0.600514 0.177E-02 0.009152 0.158E-04 10593.6072
|
||
|
|
372 -263.549272 0.163E-03 0.600528 0.176E-02 0.009153 0.158E-04 10608.7215
|
||
|
|
373 -263.549275 0.163E-03 0.600541 0.176E-02 0.009153 0.157E-04 10617.0749
|
||
|
|
374 -263.549261 0.163E-03 0.600383 0.176E-02 0.009152 0.157E-04 10631.8444
|
||
|
|
375 -263.549261 0.163E-03 0.600380 0.175E-02 0.009152 0.157E-04 10642.0711
|
||
|
|
377 -263.549261 0.162E-03 0.600375 0.175E-02 0.009152 0.156E-04 10643.1697
|
||
|
|
378 -263.549277 0.162E-03 0.600552 0.175E-02 0.009153 0.156E-04 10659.3211
|
||
|
|
379 -263.549279 0.162E-03 0.600578 0.175E-02 0.009153 0.156E-04 10670.4677
|
||
|
|
380 -263.549274 0.161E-03 0.600524 0.174E-02 0.009153 0.156E-04 10686.1283
|
||
|
|
381 -263.549267 0.161E-03 0.600474 0.174E-02 0.009152 0.155E-04 10698.4126
|
||
|
|
382 -263.549261 0.161E-03 0.600408 0.174E-02 0.009152 0.155E-04 10706.0157
|
||
|
|
383 -263.549258 0.160E-03 0.600367 0.173E-02 0.009151 0.155E-04 10712.1713
|
||
|
|
384 -263.549272 0.160E-03 0.600486 0.172E-02 0.009153 0.154E-04 10725.9548
|
||
|
|
385 -263.549268 0.159E-03 0.600442 0.172E-02 0.009153 0.153E-04 10731.0646
|
||
|
|
386 -263.549263 0.159E-03 0.600376 0.172E-02 0.009152 0.153E-04 10745.0342
|
||
|
|
387 -263.549263 0.159E-03 0.600369 0.171E-02 0.009152 0.153E-04 10754.1467
|
||
|
|
388 -263.549262 0.158E-03 0.600351 0.171E-02 0.009152 0.152E-04 10773.1977
|
||
|
|
389 -263.549255 0.158E-03 0.600268 0.170E-02 0.009152 0.152E-04 10781.7374
|
||
|
|
392 -263.549256 0.157E-03 0.600282 0.169E-02 0.009152 0.151E-04 10790.8469
|
||
|
|
393 -263.549243 0.157E-03 0.600154 0.170E-02 0.009151 0.151E-04 10799.8571
|
||
|
|
394 -263.549247 0.157E-03 0.600194 0.169E-02 0.009151 0.151E-04 10823.8790
|
||
|
|
395 -263.549268 0.158E-03 0.600445 0.171E-02 0.009153 0.152E-04 10832.5620
|
||
|
|
396 -263.549265 0.157E-03 0.600411 0.170E-02 0.009152 0.151E-04 10836.4745
|
||
|
|
397 -263.549257 0.157E-03 0.600318 0.170E-02 0.009152 0.151E-04 10841.0632
|
||
|
|
398 -263.549255 0.157E-03 0.600297 0.170E-02 0.009151 0.151E-04 10854.0053
|
||
|
|
399 -263.549245 0.157E-03 0.600187 0.170E-02 0.009151 0.151E-04 10856.2821
|
||
|
|
400 -263.549253 0.157E-03 0.600284 0.169E-02 0.009151 0.150E-04 10860.7147
|
||
|
|
401 -263.549241 0.157E-03 0.600163 0.169E-02 0.009150 0.150E-04 10866.2368
|
||
|
|
402 -263.549234 0.156E-03 0.600091 0.169E-02 0.009149 0.150E-04 10876.2241
|
||
|
|
403 -263.549251 0.157E-03 0.600240 0.169E-02 0.009151 0.151E-04 10893.2243
|
||
|
|
404 -263.549248 0.157E-03 0.600216 0.169E-02 0.009151 0.151E-04 10906.0606
|
||
|
|
405 -263.549255 0.156E-03 0.600276 0.169E-02 0.009152 0.151E-04 10909.7399
|
||
|
|
406 -263.549253 0.156E-03 0.600262 0.168E-02 0.009152 0.150E-04 10924.6821
|
||
|
|
407 -263.549246 0.156E-03 0.600167 0.168E-02 0.009151 0.150E-04 10928.1258
|
||
|
|
408 -263.549246 0.155E-03 0.600179 0.168E-02 0.009151 0.150E-04 10932.6731
|
||
|
|
409 -263.549238 0.155E-03 0.600090 0.168E-02 0.009150 0.149E-04 10936.0088
|
||
|
|
410 -263.549248 0.155E-03 0.600204 0.168E-02 0.009151 0.149E-04 10946.7106
|
||
|
|
411 -263.549244 0.155E-03 0.600161 0.167E-02 0.009151 0.149E-04 10960.4941
|
||
|
|
412 -263.549244 0.154E-03 0.600170 0.167E-02 0.009151 0.149E-04 10964.5193
|
||
|
|
413 -263.549252 0.154E-03 0.600253 0.167E-02 0.009151 0.149E-04 10969.1274
|
||
|
|
414 -263.549266 0.154E-03 0.600415 0.166E-02 0.009153 0.149E-04 10974.7044
|
||
|
|
415 -263.549259 0.154E-03 0.600351 0.166E-02 0.009152 0.148E-04 10978.2894
|
||
|
|
416 -263.549245 0.154E-03 0.600200 0.166E-02 0.009150 0.149E-04 10981.0664
|
||
|
|
417 -263.549236 0.154E-03 0.600095 0.166E-02 0.009150 0.149E-04 10988.8897
|
||
|
|
418 -263.549248 0.154E-03 0.600256 0.167E-02 0.009151 0.149E-04 11002.5529
|
||
|
|
420 -263.549260 0.154E-03 0.600383 0.166E-02 0.009152 0.148E-04 11014.7099
|
||
|
|
421 -263.549262 0.153E-03 0.600403 0.166E-02 0.009152 0.148E-04 11029.1969
|
||
|
|
422 -263.549263 0.153E-03 0.600392 0.166E-02 0.009152 0.147E-04 11042.3760
|
||
|
|
423 -263.549264 0.153E-03 0.600399 0.165E-02 0.009153 0.147E-04 11055.9989
|
||
|
|
424 -263.549256 0.153E-03 0.600309 0.165E-02 0.009152 0.147E-04 11059.6620
|
||
|
|
425 -263.549269 0.153E-03 0.600475 0.165E-02 0.009153 0.147E-04 11063.3703
|
||
|
|
426 -263.549268 0.153E-03 0.600482 0.165E-02 0.009152 0.147E-04 11070.3048
|
||
|
|
427 -263.549274 0.152E-03 0.600574 0.165E-02 0.009153 0.146E-04 11075.6790
|
||
|
|
428 -263.549280 0.152E-03 0.600646 0.165E-02 0.009153 0.146E-04 11083.4533
|
||
|
|
429 -263.549275 0.152E-03 0.600592 0.164E-02 0.009153 0.146E-04 11085.9194
|
||
|
|
430 -263.549280 0.151E-03 0.600630 0.164E-02 0.009153 0.146E-04 11102.2306
|
||
|
|
431 -263.549276 0.151E-03 0.600584 0.164E-02 0.009153 0.145E-04 11106.7349
|
||
|
|
432 -263.549263 0.151E-03 0.600447 0.164E-02 0.009152 0.146E-04 11125.3126
|
||
|
|
433 -263.549260 0.151E-03 0.600414 0.164E-02 0.009152 0.145E-04 11127.8916
|
||
|
|
434 -263.549261 0.151E-03 0.600415 0.163E-02 0.009152 0.145E-04 11132.2008
|
||
|
|
436 -263.549276 0.150E-03 0.600589 0.163E-02 0.009153 0.145E-04 11140.1595
|
||
|
|
437 -263.549280 0.150E-03 0.600617 0.163E-02 0.009154 0.144E-04 11143.4401
|
||
|
|
438 -263.549285 0.150E-03 0.600675 0.162E-02 0.009154 0.144E-04 11149.8567
|
||
|
|
439 -263.549276 0.150E-03 0.600587 0.162E-02 0.009153 0.144E-04 11155.5174
|
||
|
|
440 -263.549272 0.150E-03 0.600526 0.162E-02 0.009153 0.144E-04 11169.7610
|
||
|
|
441 -263.549276 0.149E-03 0.600568 0.162E-02 0.009153 0.144E-04 11178.7399
|
||
|
|
442 -263.549283 0.149E-03 0.600642 0.162E-02 0.009154 0.143E-04 11191.9231
|
||
|
|
443 -263.549279 0.149E-03 0.600585 0.161E-02 0.009154 0.143E-04 11193.2513
|
||
|
|
444 -263.549285 0.149E-03 0.600655 0.161E-02 0.009154 0.143E-04 11196.6727
|
||
|
|
445 -263.549293 0.149E-03 0.600741 0.161E-02 0.009155 0.143E-04 11201.1046
|
||
|
|
446 -263.549285 0.148E-03 0.600651 0.161E-02 0.009154 0.143E-04 11210.2116
|
||
|
|
448 -263.549278 0.148E-03 0.600559 0.160E-02 0.009154 0.142E-04 11213.2959
|
||
|
|
449 -263.549279 0.148E-03 0.600574 0.160E-02 0.009154 0.142E-04 11218.3670
|
||
|
|
450 -263.549273 0.147E-03 0.600504 0.160E-02 0.009153 0.142E-04 11220.6112
|
||
|
|
451 -263.549270 0.147E-03 0.600460 0.160E-02 0.009153 0.141E-04 11223.2864
|
||
|
|
452 -263.549267 0.147E-03 0.600416 0.159E-02 0.009153 0.141E-04 11239.3494
|
||
|
|
453 -263.549274 0.147E-03 0.600490 0.159E-02 0.009154 0.141E-04 11247.0307
|
||
|
|
454 -263.549274 0.146E-03 0.600500 0.159E-02 0.009154 0.141E-04 11260.6658
|
||
|
|
455 -263.549274 0.146E-03 0.600510 0.158E-02 0.009153 0.140E-04 11275.8847
|
||
|
|
456 -263.549283 0.146E-03 0.600627 0.158E-02 0.009154 0.140E-04 11279.7340
|
||
|
|
457 -263.549276 0.146E-03 0.600545 0.158E-02 0.009154 0.140E-04 11287.5421
|
||
|
|
459 -263.549262 0.146E-03 0.600383 0.158E-02 0.009152 0.140E-04 11290.9055
|
||
|
|
460 -263.549262 0.146E-03 0.600388 0.158E-02 0.009152 0.140E-04 11293.4684
|
||
|
|
461 -263.549257 0.145E-03 0.600336 0.158E-02 0.009152 0.140E-04 11297.9576
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
9.151795504110948E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.947929 GB ] [ VIRT MEM : 16.306168 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16364.828128 s ] [ CPU TIME: 2081704.887332 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621418
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.948807 GB ] [ VIRT MEM : 16.306168 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16364.884923 s ] [ CPU TIME: 2081712.157629 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621418
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9145644319675026
|
||
|
|
|
||
|
|
Summary at N_det = 2621440
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.47635273
|
||
|
|
# PT2 -0.07290417 0.00014531
|
||
|
|
# rPT2 -0.07224302 0.00014399
|
||
|
|
#
|
||
|
|
# E+PT2 -263.54925690 0.00014531
|
||
|
|
# E+rPT2 -263.54859574 0.00014399
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2621440
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.447227084335235E-003
|
||
|
|
E = -263.476352726848
|
||
|
|
Variance = 0.600336397482899 +/- 1.575765637465878E-003
|
||
|
|
PT norm = 9.566501713850757E-002 +/- 7.293512473251452E-005
|
||
|
|
PT2 = -7.290417096353924E-002 +/- 1.453066029728799E-004
|
||
|
|
rPT2 = -7.224301763950264E-002 +/- 1.439888464948859E-004
|
||
|
|
E+PT2 = -263.549256897811 +/- 1.453066029728799E-004
|
||
|
|
E+rPT2 = -263.548595744487 +/- 1.439888464948859E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.17078098441
|
||
|
|
Vee = 296.389531741167
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.222852345742
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0800 -263.60428779
|
||
|
|
-0.0879 -263.60477227
|
||
|
|
-0.0962 -263.60520232
|
||
|
|
-0.1060 -263.60438583
|
||
|
|
-0.1184 -263.60289135
|
||
|
|
-0.1358 -263.60029890
|
||
|
|
-0.1604 -263.59684430
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 362037
|
||
|
|
* Number of unique beta determinants 362037
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.840633 GB ] [ VIRT MEM : 17.000252 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16457.414121 s ] [ CPU TIME: 2093146.638205 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5242880
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 9.244201891124249
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4763527268 0.003447 0.174E-02
|
||
|
|
1 -263.4894596344 0.003361 0.248E-03
|
||
|
|
2 -263.4898081059 0.003506 0.205E-04
|
||
|
|
3 -263.4898725740 0.003581 0.299E-05
|
||
|
|
4 -263.4898907344 0.003604 0.965E-06
|
||
|
|
5 -263.4898973388 0.003607 0.323E-06
|
||
|
|
6 -263.4898993180 0.003609 0.804E-07
|
||
|
|
7 -263.4898997974 0.003610 0.185E-07
|
||
|
|
8 -263.4898998986 0.003609 0.423E-08
|
||
|
|
9 -263.4898999215 0.003609 0.996E-09
|
||
|
|
10 -263.4898999269 0.003609 0.239E-09
|
||
|
|
11 -263.4898999282 0.003609 0.543E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.917236 GB ] [ VIRT MEM : 24.435078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17411.249175 s ] [ CPU TIME: 2211984.924591 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.214066 GB ] [ VIRT MEM : 17.388187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17411.740815 s ] [ CPU TIME: 2211999.848958 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.4898999282414
|
||
|
|
* S^2 of state 1 0.3608555684720067E-02
|
||
|
|
* Saved determinants 5242880
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.198189 GB ] [ VIRT MEM : 17.388187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17440.106448 s ] [ CPU TIME: 2212335.854196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5242862
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.915020 GB ] [ VIRT MEM : 16.435703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17441.765101 s ] [ CPU TIME: 2212474.147307 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242862
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* PT2 Energy denominator -263.4898999282414
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.540054 GB ] [ VIRT MEM : 17.109531 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17443.962658 s ] [ CPU TIME: 2212744.516737 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5242862
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.540115 GB ] [ VIRT MEM : 17.109531 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17444.040484 s ] [ CPU TIME: 2212748.099912 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242862
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of tasks 5642650
|
||
|
|
* Number of fragmented tasks 10750
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 58.56299983240664
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.553212 0.129E-02 0.526892 0.746E-02 0.007860 0.197E-03 4349.7585
|
||
|
|
4 -263.554390 0.153E-02 0.541476 0.166E-01 0.007954 0.165E-03 5363.7983
|
||
|
|
5 -263.554098 0.119E-02 0.540967 0.125E-01 0.007901 0.136E-03 6160.4695
|
||
|
|
6 -263.553334 0.124E-02 0.532021 0.137E-01 0.007830 0.132E-03 7008.2604
|
||
|
|
7 -263.552909 0.113E-02 0.527349 0.124E-01 0.007787 0.119E-03 7526.5367
|
||
|
|
8 -263.553072 0.987E-03 0.529215 0.109E-01 0.007802 0.104E-03 8303.3080
|
||
|
|
9 -263.553469 0.973E-03 0.532427 0.102E-01 0.007850 0.107E-03 9097.9267
|
||
|
|
10 -263.553873 0.956E-03 0.536584 0.998E-02 0.007890 0.103E-03 9203.4727
|
||
|
|
11 -263.553711 0.880E-03 0.534694 0.923E-02 0.007872 0.946E-04 9331.7675
|
||
|
|
12 -263.554188 0.939E-03 0.539758 0.988E-02 0.007914 0.964E-04 9691.0685
|
||
|
|
13 -263.553667 0.101E-02 0.533764 0.109E-01 0.007871 0.993E-04 9835.5387
|
||
|
|
14 -263.553958 0.990E-03 0.536744 0.106E-01 0.007900 0.970E-04 10313.1231
|
||
|
|
15 -263.553825 0.930E-03 0.535597 0.993E-02 0.007887 0.912E-04 10624.9008
|
||
|
|
16 -263.554070 0.904E-03 0.537451 0.947E-02 0.007917 0.908E-04 10676.6308
|
||
|
|
17 -263.553978 0.854E-03 0.536087 0.899E-02 0.007913 0.853E-04 10788.6029
|
||
|
|
18 -263.554148 0.819E-03 0.537687 0.859E-02 0.007929 0.821E-04 11012.5632
|
||
|
|
19 -263.554347 0.800E-03 0.539431 0.831E-02 0.007954 0.815E-04 11543.9310
|
||
|
|
20 -263.554443 0.768E-03 0.540715 0.801E-02 0.007963 0.781E-04 12146.9011
|
||
|
|
21 -263.554507 0.733E-03 0.541491 0.765E-02 0.007966 0.743E-04 12227.8060
|
||
|
|
22 -263.554840 0.763E-03 0.544444 0.782E-02 0.008006 0.791E-04 12378.9630
|
||
|
|
23 -263.554910 0.732E-03 0.545029 0.749E-02 0.008015 0.760E-04 12506.6020
|
||
|
|
24 -263.554673 0.741E-03 0.542839 0.751E-02 0.007987 0.781E-04 12745.9269
|
||
|
|
25 -263.554698 0.726E-03 0.542967 0.736E-02 0.007990 0.765E-04 12873.6294
|
||
|
|
26 -263.554713 0.697E-03 0.543201 0.708E-02 0.007991 0.735E-04 12984.4674
|
||
|
|
27 -263.554410 0.737E-03 0.539841 0.761E-02 0.007964 0.755E-04 13485.1227
|
||
|
|
28 -263.554353 0.712E-03 0.539223 0.735E-02 0.007959 0.729E-04 13901.5577
|
||
|
|
29 -263.554211 0.696E-03 0.537748 0.726E-02 0.007945 0.704E-04 14243.9829
|
||
|
|
30 -263.554263 0.674E-03 0.538440 0.705E-02 0.007950 0.683E-04 14565.8448
|
||
|
|
31 -263.554084 0.677E-03 0.536775 0.702E-02 0.007931 0.689E-04 14676.6989
|
||
|
|
32 -263.554092 0.656E-03 0.537287 0.682E-02 0.007926 0.671E-04 14915.6573
|
||
|
|
33 -263.554187 0.637E-03 0.538504 0.664E-02 0.007933 0.655E-04 15040.9238
|
||
|
|
34 -263.554082 0.627E-03 0.537297 0.656E-02 0.007924 0.642E-04 15433.7937
|
||
|
|
35 -263.554083 0.609E-03 0.537030 0.637E-02 0.007927 0.624E-04 15558.0879
|
||
|
|
36 -263.554133 0.587E-03 0.537458 0.617E-02 0.007932 0.598E-04 15700.5739
|
||
|
|
37 -263.554192 0.574E-03 0.538174 0.604E-02 0.007936 0.583E-04 15792.3932
|
||
|
|
38 -263.554144 0.561E-03 0.537704 0.591E-02 0.007931 0.567E-04 15885.2290
|
||
|
|
39 -263.554247 0.556E-03 0.539175 0.595E-02 0.007938 0.558E-04 16027.1034
|
||
|
|
40 -263.554176 0.547E-03 0.538461 0.584E-02 0.007931 0.549E-04 16151.9215
|
||
|
|
41 -263.554125 0.535E-03 0.537696 0.573E-02 0.007929 0.536E-04 16351.2323
|
||
|
|
42 -263.554071 0.526E-03 0.537133 0.563E-02 0.007925 0.525E-04 16673.3037
|
||
|
|
43 -263.554119 0.516E-03 0.537559 0.552E-02 0.007930 0.516E-04 16927.3669
|
||
|
|
44 -263.554089 0.510E-03 0.537383 0.544E-02 0.007926 0.509E-04 17024.2843
|
||
|
|
45 -263.554088 0.498E-03 0.537339 0.531E-02 0.007926 0.497E-04 17188.8967
|
||
|
|
46 -263.554001 0.488E-03 0.536414 0.523E-02 0.007917 0.485E-04 17257.1911
|
||
|
|
47 -263.554121 0.493E-03 0.537704 0.527E-02 0.007928 0.488E-04 17428.7793
|
||
|
|
48 -263.554045 0.488E-03 0.536684 0.526E-02 0.007924 0.479E-04 17533.0341
|
||
|
|
49 -263.554045 0.471E-03 0.537021 0.510E-02 0.007921 0.464E-04 17655.8919
|
||
|
|
50 -263.554075 0.463E-03 0.537138 0.499E-02 0.007926 0.457E-04 17769.7323
|
||
|
|
51 -263.554038 0.457E-03 0.536796 0.492E-02 0.007921 0.454E-04 17862.9203
|
||
|
|
52 -263.554049 0.448E-03 0.536773 0.482E-02 0.007924 0.445E-04 17932.5080
|
||
|
|
53 -263.554154 0.452E-03 0.537849 0.485E-02 0.007935 0.451E-04 17981.9855
|
||
|
|
54 -263.554091 0.447E-03 0.537177 0.478E-02 0.007929 0.447E-04 18096.8232
|
||
|
|
55 -263.554313 0.492E-03 0.539535 0.526E-02 0.007949 0.483E-04 18161.9885
|
||
|
|
56 -263.554383 0.488E-03 0.540340 0.523E-02 0.007955 0.478E-04 18208.1223
|
||
|
|
58 -263.554299 0.491E-03 0.539391 0.522E-02 0.007947 0.487E-04 18307.0752
|
||
|
|
59 -263.554339 0.485E-03 0.539672 0.514E-02 0.007953 0.482E-04 18326.6525
|
||
|
|
60 -263.554347 0.477E-03 0.540017 0.506E-02 0.007951 0.474E-04 18385.6533
|
||
|
|
61 -263.554291 0.472E-03 0.539485 0.500E-02 0.007945 0.470E-04 18459.8411
|
||
|
|
62 -263.554294 0.464E-03 0.539451 0.492E-02 0.007946 0.463E-04 18515.4056
|
||
|
|
63 -263.554333 0.457E-03 0.539784 0.484E-02 0.007952 0.456E-04 18628.8311
|
||
|
|
64 -263.554419 0.458E-03 0.540782 0.487E-02 0.007959 0.455E-04 18659.6437
|
||
|
|
65 -263.554420 0.451E-03 0.540953 0.480E-02 0.007958 0.448E-04 18691.0517
|
||
|
|
66 -263.554384 0.445E-03 0.540590 0.474E-02 0.007954 0.443E-04 18695.6290
|
||
|
|
67 -263.554327 0.442E-03 0.540062 0.470E-02 0.007947 0.441E-04 18770.8586
|
||
|
|
68 -263.554370 0.438E-03 0.540383 0.464E-02 0.007953 0.438E-04 18835.1833
|
||
|
|
69 -263.554313 0.426E-03 0.539638 0.453E-02 0.007949 0.426E-04 18926.0409
|
||
|
|
70 -263.554305 0.420E-03 0.539560 0.446E-02 0.007949 0.420E-04 18944.6858
|
||
|
|
71 -263.554335 0.415E-03 0.539988 0.442E-02 0.007951 0.414E-04 19055.5053
|
||
|
|
72 -263.554285 0.412E-03 0.539481 0.439E-02 0.007945 0.412E-04 19058.2464
|
||
|
|
73 -263.554254 0.408E-03 0.539031 0.435E-02 0.007944 0.406E-04 19100.5955
|
||
|
|
74 -263.554361 0.417E-03 0.540062 0.441E-02 0.007955 0.416E-04 19213.2325
|
||
|
|
75 -263.554386 0.412E-03 0.540253 0.436E-02 0.007958 0.412E-04 19255.4115
|
||
|
|
76 -263.554413 0.405E-03 0.540426 0.429E-02 0.007962 0.407E-04 19309.2611
|
||
|
|
77 -263.554538 0.419E-03 0.541896 0.448E-02 0.007972 0.414E-04 19409.5138
|
||
|
|
78 -263.554513 0.414E-03 0.541564 0.443E-02 0.007970 0.409E-04 19501.7207
|
||
|
|
80 -263.554537 0.406E-03 0.541643 0.435E-02 0.007975 0.402E-04 19614.0196
|
||
|
|
81 -263.554563 0.402E-03 0.541788 0.430E-02 0.007979 0.399E-04 19651.2193
|
||
|
|
82 -263.554595 0.403E-03 0.541938 0.430E-02 0.007984 0.401E-04 19727.6494
|
||
|
|
83 -263.554607 0.399E-03 0.542079 0.425E-02 0.007985 0.396E-04 19735.8502
|
||
|
|
84 -263.554685 0.402E-03 0.542768 0.425E-02 0.007994 0.401E-04 19823.3641
|
||
|
|
85 -263.554739 0.400E-03 0.543402 0.425E-02 0.007998 0.399E-04 19895.7676
|
||
|
|
86 -263.554739 0.396E-03 0.543491 0.420E-02 0.007997 0.395E-04 19980.7065
|
||
|
|
87 -263.554743 0.391E-03 0.543532 0.415E-02 0.007997 0.390E-04 20071.8677
|
||
|
|
88 -263.554748 0.387E-03 0.543671 0.411E-02 0.007997 0.386E-04 20077.6240
|
||
|
|
89 -263.554756 0.382E-03 0.543816 0.406E-02 0.007997 0.381E-04 20147.2805
|
||
|
|
90 -263.554752 0.379E-03 0.543641 0.403E-02 0.007999 0.379E-04 20153.3769
|
||
|
|
91 -263.554709 0.377E-03 0.543133 0.401E-02 0.007995 0.376E-04 20262.4263
|
||
|
|
92 -263.554691 0.374E-03 0.542945 0.397E-02 0.007994 0.372E-04 20325.0628
|
||
|
|
93 -263.554681 0.370E-03 0.542912 0.393E-02 0.007992 0.368E-04 20396.0569
|
||
|
|
94 -263.554667 0.366E-03 0.542752 0.389E-02 0.007991 0.365E-04 20424.2700
|
||
|
|
95 -263.554652 0.363E-03 0.542748 0.385E-02 0.007988 0.362E-04 20451.9329
|
||
|
|
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|
|
592 -263.554952 0.147E-03 0.545911 0.160E-02 0.008017 0.139E-04 34829.5868
|
||
|
|
593 -263.554954 0.147E-03 0.545941 0.160E-02 0.008017 0.139E-04 34865.2516
|
||
|
|
594 -263.554965 0.147E-03 0.546047 0.160E-02 0.008018 0.139E-04 34885.1766
|
||
|
|
595 -263.554965 0.146E-03 0.546052 0.160E-02 0.008018 0.139E-04 34903.9011
|
||
|
|
596 -263.554963 0.146E-03 0.546037 0.159E-02 0.008018 0.139E-04 34910.4516
|
||
|
|
597 -263.554958 0.146E-03 0.545979 0.159E-02 0.008018 0.139E-04 34915.9237
|
||
|
|
598 -263.554960 0.146E-03 0.546013 0.159E-02 0.008018 0.138E-04 34918.5825
|
||
|
|
599 -263.554959 0.146E-03 0.545995 0.159E-02 0.008018 0.138E-04 34937.2233
|
||
|
|
600 -263.554960 0.145E-03 0.546014 0.158E-02 0.008017 0.138E-04 34942.7517
|
||
|
|
601 -263.554957 0.145E-03 0.545991 0.158E-02 0.008017 0.138E-04 34965.3130
|
||
|
|
602 -263.554957 0.145E-03 0.545975 0.158E-02 0.008017 0.138E-04 34998.4275
|
||
|
|
603 -263.554955 0.145E-03 0.545968 0.157E-02 0.008017 0.138E-04 35000.3334
|
||
|
|
604 -263.554953 0.144E-03 0.545952 0.157E-02 0.008017 0.137E-04 35020.4706
|
||
|
|
606 -263.554954 0.144E-03 0.545959 0.157E-02 0.008017 0.137E-04 35052.9605
|
||
|
|
607 -263.554950 0.144E-03 0.545907 0.157E-02 0.008017 0.137E-04 35076.3418
|
||
|
|
608 -263.554947 0.144E-03 0.545873 0.156E-02 0.008016 0.137E-04 35104.2228
|
||
|
|
609 -263.554946 0.143E-03 0.545866 0.156E-02 0.008016 0.136E-04 35113.0757
|
||
|
|
610 -263.554957 0.144E-03 0.545998 0.156E-02 0.008017 0.137E-04 35118.8567
|
||
|
|
611 -263.554967 0.144E-03 0.546083 0.156E-02 0.008018 0.137E-04 35162.1734
|
||
|
|
612 -263.554968 0.143E-03 0.546106 0.156E-02 0.008018 0.137E-04 35178.8528
|
||
|
|
613 -263.554978 0.144E-03 0.546190 0.156E-02 0.008019 0.137E-04 35188.6603
|
||
|
|
614 -263.554968 0.144E-03 0.546078 0.156E-02 0.008018 0.137E-04 35194.0675
|
||
|
|
615 -263.554977 0.144E-03 0.546181 0.156E-02 0.008019 0.137E-04 35195.2000
|
||
|
|
616 -263.554984 0.144E-03 0.546233 0.156E-02 0.008020 0.137E-04 35226.8795
|
||
|
|
617 -263.554976 0.144E-03 0.546144 0.156E-02 0.008020 0.137E-04 35234.7656
|
||
|
|
618 -263.554981 0.144E-03 0.546206 0.156E-02 0.008020 0.137E-04 35258.7531
|
||
|
|
619 -263.554980 0.143E-03 0.546193 0.156E-02 0.008020 0.137E-04 35279.7083
|
||
|
|
620 -263.554977 0.143E-03 0.546157 0.156E-02 0.008020 0.136E-04 35287.1294
|
||
|
|
621 -263.554982 0.143E-03 0.546208 0.155E-02 0.008020 0.136E-04 35300.9205
|
||
|
|
622 -263.554988 0.143E-03 0.546285 0.155E-02 0.008021 0.136E-04 35310.1636
|
||
|
|
623 -263.554995 0.143E-03 0.546360 0.155E-02 0.008021 0.136E-04 35320.4551
|
||
|
|
624 -263.555018 0.144E-03 0.546616 0.157E-02 0.008023 0.138E-04 35336.9409
|
||
|
|
625 -263.555015 0.144E-03 0.546582 0.157E-02 0.008023 0.137E-04 35366.2910
|
||
|
|
626 -263.555008 0.144E-03 0.546501 0.157E-02 0.008022 0.137E-04 35387.6087
|
||
|
|
627 -263.555009 0.144E-03 0.546525 0.157E-02 0.008022 0.137E-04 35415.7395
|
||
|
|
628 -263.555008 0.144E-03 0.546520 0.156E-02 0.008022 0.137E-04 35419.3911
|
||
|
|
629 -263.555000 0.144E-03 0.546424 0.156E-02 0.008022 0.137E-04 35424.7098
|
||
|
|
630 -263.555000 0.144E-03 0.546425 0.156E-02 0.008022 0.137E-04 35437.4913
|
||
|
|
631 -263.554995 0.143E-03 0.546371 0.156E-02 0.008021 0.136E-04 35442.2082
|
||
|
|
632 -263.554996 0.143E-03 0.546375 0.156E-02 0.008021 0.136E-04 35468.1715
|
||
|
|
633 -263.554998 0.143E-03 0.546389 0.156E-02 0.008022 0.136E-04 35474.0055
|
||
|
|
634 -263.555003 0.143E-03 0.546455 0.155E-02 0.008022 0.136E-04 35484.4189
|
||
|
|
635 -263.554998 0.143E-03 0.546400 0.155E-02 0.008021 0.136E-04 35496.4528
|
||
|
|
637 -263.555011 0.143E-03 0.546556 0.155E-02 0.008023 0.136E-04 35503.1476
|
||
|
|
638 -263.555006 0.143E-03 0.546486 0.155E-02 0.008022 0.136E-04 35536.5038
|
||
|
|
639 -263.554998 0.143E-03 0.546394 0.155E-02 0.008021 0.136E-04 35559.5396
|
||
|
|
640 -263.554992 0.142E-03 0.546331 0.155E-02 0.008021 0.135E-04 35579.7106
|
||
|
|
641 -263.555003 0.143E-03 0.546446 0.155E-02 0.008022 0.136E-04 35587.1027
|
||
|
|
642 -263.555003 0.142E-03 0.546470 0.155E-02 0.008022 0.135E-04 35607.9793
|
||
|
|
643 -263.555000 0.142E-03 0.546441 0.155E-02 0.008021 0.135E-04 35612.7394
|
||
|
|
644 -263.555006 0.142E-03 0.546510 0.155E-02 0.008022 0.135E-04 35616.7689
|
||
|
|
645 -263.554998 0.142E-03 0.546418 0.155E-02 0.008021 0.135E-04 35650.3707
|
||
|
|
646 -263.554990 0.142E-03 0.546328 0.155E-02 0.008021 0.135E-04 35664.5923
|
||
|
|
647 -263.554987 0.142E-03 0.546286 0.155E-02 0.008020 0.135E-04 35666.2885
|
||
|
|
648 -263.554982 0.142E-03 0.546242 0.154E-02 0.008020 0.135E-04 35671.1570
|
||
|
|
649 -263.554988 0.142E-03 0.546300 0.154E-02 0.008020 0.135E-04 35674.4941
|
||
|
|
650 -263.554980 0.142E-03 0.546218 0.154E-02 0.008020 0.135E-04 35693.5869
|
||
|
|
651 -263.554977 0.141E-03 0.546185 0.154E-02 0.008019 0.134E-04 35703.0517
|
||
|
|
652 -263.554974 0.141E-03 0.546160 0.154E-02 0.008019 0.134E-04 35704.4641
|
||
|
|
653 -263.554972 0.141E-03 0.546152 0.154E-02 0.008019 0.134E-04 35723.7821
|
||
|
|
656 -263.554962 0.141E-03 0.546042 0.153E-02 0.008018 0.134E-04 35735.7615
|
||
|
|
657 -263.554962 0.140E-03 0.546032 0.153E-02 0.008018 0.134E-04 35759.5648
|
||
|
|
658 -263.554964 0.140E-03 0.546065 0.153E-02 0.008018 0.133E-04 35770.0283
|
||
|
|
659 -263.554962 0.140E-03 0.546041 0.152E-02 0.008018 0.133E-04 35781.5882
|
||
|
|
660 -263.554961 0.140E-03 0.546015 0.152E-02 0.008018 0.133E-04 35791.6603
|
||
|
|
661 -263.554963 0.140E-03 0.546031 0.152E-02 0.008018 0.133E-04 35817.6654
|
||
|
|
662 -263.554963 0.139E-03 0.546028 0.152E-02 0.008018 0.133E-04 35832.8615
|
||
|
|
663 -263.554962 0.139E-03 0.546018 0.152E-02 0.008018 0.132E-04 35842.5395
|
||
|
|
664 -263.554964 0.139E-03 0.546049 0.151E-02 0.008018 0.132E-04 35859.0987
|
||
|
|
665 -263.554960 0.139E-03 0.546006 0.151E-02 0.008018 0.132E-04 35865.1507
|
||
|
|
666 -263.554950 0.139E-03 0.545908 0.151E-02 0.008017 0.132E-04 35886.6413
|
||
|
|
667 -263.554950 0.139E-03 0.545905 0.151E-02 0.008017 0.132E-04 35889.3302
|
||
|
|
668 -263.554945 0.139E-03 0.545858 0.151E-02 0.008016 0.132E-04 35893.9077
|
||
|
|
669 -263.554942 0.138E-03 0.545823 0.151E-02 0.008016 0.132E-04 35920.1337
|
||
|
|
670 -263.554945 0.138E-03 0.545847 0.150E-02 0.008016 0.132E-04 35941.5374
|
||
|
|
672 -263.554947 0.138E-03 0.545873 0.150E-02 0.008016 0.131E-04 35968.5186
|
||
|
|
674 -263.554955 0.138E-03 0.545975 0.150E-02 0.008017 0.131E-04 35975.0849
|
||
|
|
675 -263.554957 0.138E-03 0.545987 0.150E-02 0.008017 0.131E-04 35980.4589
|
||
|
|
676 -263.554952 0.138E-03 0.545936 0.150E-02 0.008017 0.131E-04 35994.6912
|
||
|
|
678 -263.554956 0.137E-03 0.545976 0.149E-02 0.008017 0.130E-04 36006.8237
|
||
|
|
679 -263.554963 0.137E-03 0.546058 0.149E-02 0.008018 0.130E-04 36030.6994
|
||
|
|
680 -263.554962 0.137E-03 0.546051 0.149E-02 0.008018 0.130E-04 36035.4531
|
||
|
|
681 -263.554957 0.137E-03 0.545999 0.149E-02 0.008017 0.130E-04 36062.2677
|
||
|
|
682 -263.554954 0.137E-03 0.545960 0.149E-02 0.008017 0.130E-04 36086.3138
|
||
|
|
683 -263.554954 0.136E-03 0.545965 0.149E-02 0.008017 0.130E-04 36104.6940
|
||
|
|
684 -263.554954 0.136E-03 0.545966 0.148E-02 0.008017 0.130E-04 36134.9493
|
||
|
|
685 -263.554955 0.136E-03 0.545974 0.148E-02 0.008017 0.129E-04 36158.6234
|
||
|
|
686 -263.554950 0.136E-03 0.545935 0.148E-02 0.008016 0.129E-04 36170.4983
|
||
|
|
687 -263.554955 0.136E-03 0.545991 0.148E-02 0.008017 0.129E-04 36176.1108
|
||
|
|
688 -263.554960 0.136E-03 0.546050 0.148E-02 0.008017 0.129E-04 36185.3889
|
||
|
|
690 -263.554959 0.135E-03 0.546065 0.147E-02 0.008017 0.128E-04 36212.1402
|
||
|
|
691 -263.554963 0.135E-03 0.546135 0.147E-02 0.008017 0.128E-04 36215.4901
|
||
|
|
692 -263.554960 0.135E-03 0.546105 0.147E-02 0.008017 0.128E-04 36217.8277
|
||
|
|
693 -263.554959 0.134E-03 0.546096 0.147E-02 0.008017 0.128E-04 36241.0058
|
||
|
|
694 -263.554964 0.134E-03 0.546148 0.146E-02 0.008017 0.127E-04 36247.6629
|
||
|
|
695 -263.554972 0.134E-03 0.546230 0.146E-02 0.008018 0.128E-04 36254.6585
|
||
|
|
696 -263.554977 0.134E-03 0.546279 0.146E-02 0.008019 0.128E-04 36269.7406
|
||
|
|
698 -263.554975 0.134E-03 0.546263 0.146E-02 0.008018 0.127E-04 36283.2163
|
||
|
|
699 -263.554968 0.134E-03 0.546190 0.146E-02 0.008018 0.127E-04 36285.6909
|
||
|
|
700 -263.554966 0.134E-03 0.546163 0.146E-02 0.008018 0.127E-04 36299.1253
|
||
|
|
701 -263.554965 0.134E-03 0.546150 0.146E-02 0.008017 0.127E-04 36326.5213
|
||
|
|
703 -263.554960 0.133E-03 0.546082 0.146E-02 0.008017 0.127E-04 36327.9642
|
||
|
|
704 -263.554961 0.133E-03 0.546100 0.145E-02 0.008017 0.127E-04 36334.2276
|
||
|
|
705 -263.554964 0.133E-03 0.546126 0.145E-02 0.008017 0.126E-04 36339.0574
|
||
|
|
706 -263.554968 0.133E-03 0.546175 0.145E-02 0.008018 0.126E-04 36356.2036
|
||
|
|
707 -263.554972 0.133E-03 0.546241 0.145E-02 0.008018 0.126E-04 36364.3676
|
||
|
|
708 -263.554978 0.133E-03 0.546289 0.145E-02 0.008019 0.126E-04 36365.7482
|
||
|
|
709 -263.554980 0.133E-03 0.546301 0.145E-02 0.008019 0.126E-04 36384.6116
|
||
|
|
710 -263.554981 0.132E-03 0.546311 0.144E-02 0.008019 0.126E-04 36413.9890
|
||
|
|
711 -263.554976 0.132E-03 0.546252 0.144E-02 0.008019 0.126E-04 36424.9809
|
||
|
|
712 -263.554974 0.132E-03 0.546228 0.144E-02 0.008018 0.126E-04 36439.8942
|
||
|
|
713 -263.554968 0.132E-03 0.546165 0.144E-02 0.008018 0.125E-04 36470.6858
|
||
|
|
715 -263.554972 0.132E-03 0.546221 0.144E-02 0.008018 0.125E-04 36474.1333
|
||
|
|
716 -263.554975 0.132E-03 0.546254 0.144E-02 0.008018 0.125E-04 36475.9848
|
||
|
|
717 -263.554974 0.132E-03 0.546235 0.144E-02 0.008018 0.125E-04 36487.0700
|
||
|
|
718 -263.554981 0.132E-03 0.546298 0.143E-02 0.008019 0.125E-04 36515.1560
|
||
|
|
719 -263.554982 0.131E-03 0.546317 0.143E-02 0.008019 0.125E-04 36541.5946
|
||
|
|
720 -263.554976 0.131E-03 0.546252 0.143E-02 0.008019 0.125E-04 36553.1866
|
||
|
|
721 -263.554977 0.131E-03 0.546263 0.143E-02 0.008019 0.125E-04 36558.0710
|
||
|
|
722 -263.554976 0.131E-03 0.546260 0.143E-02 0.008019 0.124E-04 36563.5405
|
||
|
|
723 -263.554969 0.131E-03 0.546182 0.143E-02 0.008018 0.124E-04 36568.4832
|
||
|
|
724 -263.554974 0.131E-03 0.546262 0.143E-02 0.008018 0.124E-04 36580.3122
|
||
|
|
726 -263.554998 0.132E-03 0.546530 0.144E-02 0.008020 0.125E-04 36607.5665
|
||
|
|
728 -263.555001 0.131E-03 0.546554 0.144E-02 0.008021 0.125E-04 36611.3188
|
||
|
|
729 -263.555002 0.131E-03 0.546572 0.143E-02 0.008021 0.124E-04 36613.6549
|
||
|
|
730 -263.555004 0.131E-03 0.546587 0.143E-02 0.008021 0.124E-04 36619.0744
|
||
|
|
731 -263.555003 0.131E-03 0.546579 0.143E-02 0.008021 0.124E-04 36625.9800
|
||
|
|
732 -263.555007 0.131E-03 0.546613 0.143E-02 0.008021 0.124E-04 36635.5198
|
||
|
|
734 -263.554999 0.131E-03 0.546521 0.143E-02 0.008021 0.124E-04 36650.5065
|
||
|
|
735 -263.555003 0.130E-03 0.546568 0.142E-02 0.008021 0.124E-04 36679.8855
|
||
|
|
736 -263.555001 0.130E-03 0.546552 0.142E-02 0.008021 0.124E-04 36693.4987
|
||
|
|
739 -263.555005 0.130E-03 0.546617 0.142E-02 0.008021 0.124E-04 36703.0352
|
||
|
|
740 -263.555006 0.130E-03 0.546643 0.142E-02 0.008021 0.123E-04 36708.9319
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
8.020926407889116E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.756447 GB ] [ VIRT MEM : 18.322060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54187.711844 s ] [ CPU TIME: 6896589.813113 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5242862
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.758175 GB ] [ VIRT MEM : 18.329872 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54187.831921 s ] [ CPU TIME: 6896590.158172 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5242862
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9241456881333859
|
||
|
|
|
||
|
|
Summary at N_det = 5242880
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.48989993
|
||
|
|
# PT2 -0.06510627 0.00013014
|
||
|
|
# rPT2 -0.06458822 0.00012910
|
||
|
|
#
|
||
|
|
# E+PT2 -263.55500620 0.00013014
|
||
|
|
# E+rPT2 -263.55448815 0.00012910
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5242880
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.608555684720067E-003
|
||
|
|
E = -263.489899928241
|
||
|
|
Variance = 0.546643215508728 +/- 1.422444576303468E-003
|
||
|
|
PT norm = 8.955962487577265E-002 +/- 6.887270914595967E-005
|
||
|
|
PT2 = -6.510627441479791E-002 +/- 1.301366665661005E-004
|
||
|
|
rPT2 = -6.458821707879214E-002 +/- 1.291011556970807E-004
|
||
|
|
E+PT2 = -263.555006202656 +/- 1.301366665661005E-004
|
||
|
|
E+rPT2 = -263.554488145320 +/- 1.291011556970807E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.19113426030
|
||
|
|
Vee = 296.366857458575
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.252332702827
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0722 -263.60420592
|
||
|
|
-0.0800 -263.60424422
|
||
|
|
-0.0879 -263.60453341
|
||
|
|
-0.0962 -263.60487778
|
||
|
|
-0.1060 -263.60440845
|
||
|
|
-0.1184 -263.60330626
|
||
|
|
-0.1358 -263.60117443
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 606582
|
||
|
|
* Number of unique beta determinants 606582
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.642788 GB ] [ VIRT MEM : 20.648445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54602.459391 s ] [ CPU TIME: 6943208.131821 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 10485760
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 17.87155246362090
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.4898999282 0.003609 0.168E-02
|
||
|
|
1 -263.5028053358 0.003408 0.245E-03
|
||
|
|
2 -263.5031552433 0.003553 0.207E-04
|
||
|
|
3 -263.5032181204 0.003622 0.283E-05
|
||
|
|
4 -263.5032351746 0.003640 0.913E-06
|
||
|
|
5 -263.5032415516 0.003639 0.325E-06
|
||
|
|
6 -263.5032437153 0.003640 0.938E-07
|
||
|
|
7 -263.5032443045 0.003641 0.237E-07
|
||
|
|
8 -263.5032444387 0.003641 0.569E-08
|
||
|
|
9 -263.5032444699 0.003641 0.139E-08
|
||
|
|
10 -263.5032444777 0.003641 0.359E-09
|
||
|
|
11 -263.5032444798 0.003641 0.916E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.981133 GB ] [ VIRT MEM : 34.656265 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59421.362832 s ] [ CPU TIME: 7492701.214867 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.496700 GB ] [ VIRT MEM : 20.476559 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59422.569590 s ] [ CPU TIME: 7492710.137255 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5032444797643
|
||
|
|
* S^2 of state 1 0.3640583485380825E-02
|
||
|
|
* Saved determinants 10485760
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.488312 GB ] [ VIRT MEM : 20.476559 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59488.780661 s ] [ CPU TIME: 7493342.165942 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10485738
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.254524 GB ] [ VIRT MEM : 19.556152 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59492.226630 s ] [ CPU TIME: 7493558.190987 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485738
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5032444797643
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.844471 GB ] [ VIRT MEM : 21.233894 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59497.038386 s ] [ CPU TIME: 7494058.349579 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10485738
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.844471 GB ] [ VIRT MEM : 21.233894 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59497.228680 s ] [ CPU TIME: 7494058.539713 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485738
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 11100354
|
||
|
|
* Number of fragmented tasks 11378
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 59.15755895994604
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.562010 0.515E-03 0.505698 0.182E-02 0.007078 0.123E-03 9354.5612
|
||
|
|
4 -263.561974 0.353E-03 0.507723 0.252E-02 0.007061 0.854E-04 11574.8763
|
||
|
|
5 -263.563138 0.126E-02 0.521498 0.148E-01 0.007155 0.119E-03 13268.5378
|
||
|
|
6 -263.563391 0.105E-02 0.523511 0.121E-01 0.007185 0.994E-04 15082.5979
|
||
|
|
7 -263.562952 0.989E-03 0.518479 0.114E-01 0.007143 0.945E-04 16066.4725
|
||
|
|
8 -263.562654 0.905E-03 0.513841 0.109E-01 0.007131 0.822E-04 17818.3594
|
||
|
|
9 -263.562529 0.806E-03 0.512226 0.973E-02 0.007122 0.731E-04 19546.3966
|
||
|
|
10 -263.562099 0.848E-03 0.507484 0.998E-02 0.007082 0.774E-04 19771.7384
|
||
|
|
11 -263.561810 0.817E-03 0.504244 0.958E-02 0.007053 0.754E-04 20082.4122
|
||
|
|
12 -263.561742 0.747E-03 0.503504 0.876E-02 0.007046 0.689E-04 20858.5114
|
||
|
|
13 -263.561656 0.691E-03 0.503399 0.804E-02 0.007028 0.660E-04 21188.9202
|
||
|
|
14 -263.561607 0.637E-03 0.502940 0.739E-02 0.007024 0.610E-04 22236.9585
|
||
|
|
15 -263.561616 0.595E-03 0.502706 0.687E-02 0.007028 0.581E-04 23031.6120
|
||
|
|
16 -263.561620 0.556E-03 0.502033 0.645E-02 0.007035 0.548E-04 23162.7315
|
||
|
|
17 -263.561226 0.658E-03 0.497703 0.748E-02 0.007000 0.628E-04 23378.5566
|
||
|
|
18 -263.561199 0.625E-03 0.497124 0.711E-02 0.006998 0.598E-04 23954.7049
|
||
|
|
19 -263.561334 0.606E-03 0.499313 0.708E-02 0.007004 0.569E-04 25228.9167
|
||
|
|
20 -263.562027 0.904E-03 0.505911 0.947E-02 0.007078 0.916E-04 26337.9293
|
||
|
|
21 -263.562057 0.860E-03 0.506725 0.904E-02 0.007075 0.872E-04 26503.7335
|
||
|
|
22 -263.561883 0.838E-03 0.505133 0.876E-02 0.007056 0.852E-04 26817.8334
|
||
|
|
23 -263.561574 0.848E-03 0.501581 0.901E-02 0.007029 0.845E-04 27187.6652
|
||
|
|
24 -263.561595 0.812E-03 0.501570 0.862E-02 0.007032 0.809E-04 27955.5175
|
||
|
|
25 -263.561700 0.786E-03 0.502516 0.832E-02 0.007043 0.784E-04 28240.8565
|
||
|
|
26 -263.561622 0.754E-03 0.502367 0.796E-02 0.007029 0.759E-04 28451.8538
|
||
|
|
27 -263.561621 0.725E-03 0.502283 0.766E-02 0.007029 0.731E-04 29510.7940
|
||
|
|
28 -263.561535 0.704E-03 0.501308 0.744E-02 0.007022 0.707E-04 30409.9345
|
||
|
|
29 -263.561657 0.694E-03 0.502180 0.725E-02 0.007039 0.710E-04 31145.3890
|
||
|
|
30 -263.561644 0.671E-03 0.502019 0.700E-02 0.007038 0.689E-04 31882.4813
|
||
|
|
31 -263.561855 0.686E-03 0.504300 0.716E-02 0.007058 0.700E-04 32149.4578
|
||
|
|
32 -263.561912 0.667E-03 0.504759 0.695E-02 0.007063 0.681E-04 32582.1928
|
||
|
|
33 -263.561958 0.648E-03 0.505242 0.675E-02 0.007069 0.662E-04 32853.8402
|
||
|
|
34 -263.561782 0.652E-03 0.503379 0.681E-02 0.007053 0.664E-04 33681.2340
|
||
|
|
35 -263.561903 0.646E-03 0.504776 0.677E-02 0.007062 0.652E-04 33951.8294
|
||
|
|
36 -263.561754 0.646E-03 0.503327 0.673E-02 0.007046 0.652E-04 34237.4785
|
||
|
|
37 -263.561678 0.632E-03 0.502685 0.658E-02 0.007038 0.639E-04 34488.2675
|
||
|
|
38 -263.561626 0.617E-03 0.502203 0.642E-02 0.007033 0.624E-04 34691.7902
|
||
|
|
39 -263.561512 0.612E-03 0.500983 0.638E-02 0.007021 0.617E-04 34938.3011
|
||
|
|
40 -263.561444 0.600E-03 0.500106 0.628E-02 0.007016 0.603E-04 35220.2526
|
||
|
|
41 -263.561659 0.624E-03 0.502441 0.656E-02 0.007037 0.622E-04 35735.8943
|
||
|
|
42 -263.561611 0.611E-03 0.502168 0.640E-02 0.007030 0.611E-04 36235.8620
|
||
|
|
43 -263.561448 0.618E-03 0.500401 0.650E-02 0.007014 0.616E-04 36751.9722
|
||
|
|
44 -263.561432 0.604E-03 0.500311 0.635E-02 0.007012 0.602E-04 36923.7391
|
||
|
|
45 -263.561511 0.595E-03 0.501374 0.629E-02 0.007017 0.589E-04 37196.5832
|
||
|
|
46 -263.561485 0.582E-03 0.501224 0.615E-02 0.007013 0.578E-04 37369.8689
|
||
|
|
47 -263.561367 0.582E-03 0.499924 0.616E-02 0.007002 0.575E-04 37722.0802
|
||
|
|
48 -263.561393 0.569E-03 0.500220 0.603E-02 0.007005 0.562E-04 37952.3350
|
||
|
|
49 -263.561432 0.557E-03 0.500927 0.592E-02 0.007005 0.549E-04 38201.8884
|
||
|
|
50 -263.561442 0.545E-03 0.500910 0.580E-02 0.007008 0.539E-04 38435.9099
|
||
|
|
51 -263.561426 0.535E-03 0.500698 0.569E-02 0.007006 0.529E-04 38624.3276
|
||
|
|
52 -263.561306 0.535E-03 0.499472 0.568E-02 0.006994 0.530E-04 38777.8639
|
||
|
|
53 -263.561292 0.525E-03 0.499370 0.557E-02 0.006993 0.520E-04 38908.1030
|
||
|
|
54 -263.561295 0.515E-03 0.499270 0.547E-02 0.006994 0.510E-04 39107.5148
|
||
|
|
55 -263.561302 0.503E-03 0.499248 0.533E-02 0.006996 0.498E-04 39288.4600
|
||
|
|
56 -263.561333 0.495E-03 0.499653 0.525E-02 0.006998 0.490E-04 39371.5948
|
||
|
|
57 -263.561411 0.492E-03 0.500496 0.522E-02 0.007005 0.486E-04 39376.7537
|
||
|
|
58 -263.561338 0.489E-03 0.499696 0.520E-02 0.006998 0.483E-04 39608.5980
|
||
|
|
59 -263.561619 0.557E-03 0.502572 0.587E-02 0.007026 0.550E-04 39631.4322
|
||
|
|
60 -263.561539 0.549E-03 0.501644 0.581E-02 0.007019 0.539E-04 39748.7870
|
||
|
|
61 -263.561451 0.547E-03 0.500570 0.582E-02 0.007012 0.535E-04 39887.7202
|
||
|
|
62 -263.561469 0.538E-03 0.500751 0.573E-02 0.007014 0.526E-04 40037.1475
|
||
|
|
63 -263.561409 0.533E-03 0.500119 0.567E-02 0.007009 0.521E-04 40267.0133
|
||
|
|
64 -263.561320 0.532E-03 0.499265 0.564E-02 0.006999 0.521E-04 40305.6923
|
||
|
|
65 -263.561327 0.524E-03 0.499550 0.555E-02 0.006998 0.514E-04 40368.5156
|
||
|
|
67 -263.561261 0.510E-03 0.498693 0.542E-02 0.006993 0.500E-04 40511.1939
|
||
|
|
68 -263.561301 0.504E-03 0.499084 0.535E-02 0.006997 0.494E-04 40679.7207
|
||
|
|
69 -263.561247 0.500E-03 0.498452 0.531E-02 0.006992 0.489E-04 40875.5750
|
||
|
|
70 -263.561169 0.499E-03 0.497518 0.532E-02 0.006986 0.487E-04 40914.7646
|
||
|
|
71 -263.561152 0.492E-03 0.497266 0.525E-02 0.006985 0.479E-04 41147.4085
|
||
|
|
72 -263.561174 0.485E-03 0.497563 0.519E-02 0.006987 0.472E-04 41165.1015
|
||
|
|
73 -263.561166 0.479E-03 0.497443 0.512E-02 0.006986 0.466E-04 41284.3392
|
||
|
|
74 -263.561145 0.473E-03 0.497095 0.506E-02 0.006985 0.460E-04 41539.6627
|
||
|
|
75 -263.561025 0.482E-03 0.495807 0.516E-02 0.006974 0.468E-04 41623.0925
|
||
|
|
76 -263.561028 0.475E-03 0.495809 0.509E-02 0.006975 0.461E-04 41721.4682
|
||
|
|
77 -263.561222 0.508E-03 0.497951 0.546E-02 0.006993 0.489E-04 41957.1865
|
||
|
|
78 -263.561248 0.500E-03 0.498118 0.537E-02 0.006997 0.482E-04 42168.2712
|
||
|
|
79 -263.561231 0.494E-03 0.497932 0.531E-02 0.006995 0.476E-04 42213.7981
|
||
|
|
80 -263.561225 0.488E-03 0.497826 0.524E-02 0.006996 0.470E-04 42448.8624
|
||
|
|
81 -263.561193 0.483E-03 0.497496 0.518E-02 0.006992 0.465E-04 42544.3714
|
||
|
|
82 -263.561232 0.478E-03 0.498001 0.515E-02 0.006995 0.460E-04 42728.1731
|
||
|
|
83 -263.561267 0.474E-03 0.498397 0.510E-02 0.006998 0.456E-04 42747.8714
|
||
|
|
84 -263.561431 0.496E-03 0.500145 0.533E-02 0.007014 0.477E-04 42940.6511
|
||
|
|
85 -263.561429 0.488E-03 0.500281 0.525E-02 0.007012 0.470E-04 43079.8033
|
||
|
|
86 -263.561431 0.483E-03 0.500299 0.519E-02 0.007012 0.464E-04 43281.5691
|
||
|
|
87 -263.561358 0.483E-03 0.499614 0.517E-02 0.007004 0.466E-04 43468.3634
|
||
|
|
88 -263.561516 0.503E-03 0.501130 0.533E-02 0.007021 0.490E-04 43482.9778
|
||
|
|
89 -263.561447 0.502E-03 0.500329 0.533E-02 0.007015 0.488E-04 43664.8362
|
||
|
|
90 -263.561408 0.498E-03 0.499889 0.529E-02 0.007011 0.484E-04 43724.4919
|
||
|
|
91 -263.561369 0.494E-03 0.499370 0.526E-02 0.007009 0.479E-04 43964.2615
|
||
|
|
92 -263.561391 0.489E-03 0.499536 0.521E-02 0.007011 0.474E-04 44097.5621
|
||
|
|
93 -263.561346 0.486E-03 0.499059 0.517E-02 0.007007 0.471E-04 44258.9540
|
||
|
|
94 -263.561320 0.481E-03 0.498762 0.512E-02 0.007005 0.467E-04 44309.2142
|
||
|
|
95 -263.561309 0.477E-03 0.498566 0.509E-02 0.007004 0.463E-04 44403.1748
|
||
|
|
96 -263.561350 0.474E-03 0.498909 0.505E-02 0.007009 0.461E-04 44543.1980
|
||
|
|
97 -263.561400 0.472E-03 0.499488 0.503E-02 0.007013 0.458E-04 44734.6168
|
||
|
|
98 -263.561379 0.468E-03 0.499439 0.498E-02 0.007009 0.454E-04 44831.6155
|
||
|
|
99 -263.561327 0.466E-03 0.498895 0.495E-02 0.007004 0.452E-04 44845.2217
|
||
|
|
100 -263.561323 0.461E-03 0.498873 0.490E-02 0.007004 0.448E-04 44968.8881
|
||
|
|
101 -263.561338 0.457E-03 0.499123 0.486E-02 0.007004 0.444E-04 45067.9887
|
||
|
|
102 -263.561418 0.459E-03 0.499882 0.487E-02 0.007013 0.447E-04 45077.7665
|
||
|
|
103 -263.561431 0.454E-03 0.500035 0.482E-02 0.007014 0.441E-04 45298.1257
|
||
|
|
104 -263.561442 0.449E-03 0.500034 0.477E-02 0.007016 0.438E-04 45528.9391
|
||
|
|
105 -263.561376 0.450E-03 0.499370 0.477E-02 0.007009 0.439E-04 45723.8566
|
||
|
|
106 -263.561334 0.448E-03 0.498865 0.475E-02 0.007006 0.436E-04 45748.7607
|
||
|
|
107 -263.561381 0.446E-03 0.499351 0.473E-02 0.007011 0.434E-04 45813.9061
|
||
|
|
108 -263.561407 0.442E-03 0.499588 0.470E-02 0.007013 0.431E-04 45823.3583
|
||
|
|
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|
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|
|
1077 -263.560745 0.117E-03 0.493522 0.128E-02 0.006941 0.111E-04 88439.4174
|
||
|
|
1078 -263.560744 0.117E-03 0.493507 0.128E-02 0.006941 0.111E-04 88494.0510
|
||
|
|
1080 -263.560748 0.117E-03 0.493553 0.128E-02 0.006941 0.111E-04 88511.4280
|
||
|
|
1081 -263.560748 0.117E-03 0.493551 0.128E-02 0.006941 0.111E-04 88519.0057
|
||
|
|
1082 -263.560752 0.117E-03 0.493591 0.128E-02 0.006942 0.111E-04 88541.2850
|
||
|
|
1083 -263.560753 0.117E-03 0.493605 0.128E-02 0.006942 0.111E-04 88543.2975
|
||
|
|
1084 -263.560758 0.117E-03 0.493645 0.128E-02 0.006942 0.111E-04 88550.4037
|
||
|
|
1085 -263.560759 0.116E-03 0.493647 0.127E-02 0.006942 0.111E-04 88575.2278
|
||
|
|
1086 -263.560759 0.116E-03 0.493638 0.127E-02 0.006942 0.111E-04 88588.5717
|
||
|
|
1087 -263.560761 0.116E-03 0.493672 0.127E-02 0.006943 0.110E-04 88591.4663
|
||
|
|
1088 -263.560758 0.116E-03 0.493637 0.127E-02 0.006942 0.110E-04 88602.5434
|
||
|
|
1089 -263.560754 0.116E-03 0.493602 0.127E-02 0.006942 0.110E-04 88637.7829
|
||
|
|
1090 -263.560751 0.116E-03 0.493570 0.127E-02 0.006942 0.110E-04 88647.6570
|
||
|
|
1091 -263.560758 0.116E-03 0.493641 0.127E-02 0.006942 0.110E-04 88687.4412
|
||
|
|
1092 -263.560758 0.116E-03 0.493625 0.127E-02 0.006942 0.110E-04 88711.6448
|
||
|
|
1093 -263.560756 0.116E-03 0.493609 0.127E-02 0.006942 0.110E-04 88733.1492
|
||
|
|
1095 -263.560762 0.116E-03 0.493676 0.127E-02 0.006943 0.110E-04 88741.6461
|
||
|
|
1096 -263.560760 0.116E-03 0.493650 0.126E-02 0.006943 0.110E-04 88781.6620
|
||
|
|
1097 -263.560754 0.116E-03 0.493591 0.126E-02 0.006942 0.110E-04 88803.6154
|
||
|
|
1098 -263.560756 0.116E-03 0.493608 0.126E-02 0.006942 0.110E-04 88828.2950
|
||
|
|
1101 -263.560761 0.115E-03 0.493657 0.126E-02 0.006943 0.110E-04 88840.9400
|
||
|
|
1102 -263.560760 0.115E-03 0.493643 0.126E-02 0.006943 0.110E-04 88855.6659
|
||
|
|
1103 -263.560765 0.115E-03 0.493690 0.126E-02 0.006943 0.110E-04 88879.5893
|
||
|
|
1104 -263.560761 0.115E-03 0.493650 0.126E-02 0.006943 0.110E-04 88884.9692
|
||
|
|
1105 -263.560763 0.115E-03 0.493662 0.126E-02 0.006943 0.109E-04 88903.3860
|
||
|
|
1106 -263.560762 0.115E-03 0.493647 0.126E-02 0.006943 0.109E-04 88925.7627
|
||
|
|
1107 -263.560760 0.115E-03 0.493625 0.126E-02 0.006943 0.109E-04 88954.9383
|
||
|
|
1108 -263.560758 0.115E-03 0.493600 0.126E-02 0.006943 0.109E-04 88973.6689
|
||
|
|
1109 -263.560759 0.115E-03 0.493608 0.125E-02 0.006943 0.109E-04 88980.1511
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
6.942937110254959E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.095139 GB ] [ VIRT MEM : 22.262337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 148516.285894 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10485738
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.957397 GB ] [ VIRT MEM : 22.124596 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 148516.549599 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10485738
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9333783079168824
|
||
|
|
|
||
|
|
Summary at N_det = 10485760
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.50324448
|
||
|
|
# PT2 -0.05751479 0.00011484
|
||
|
|
# rPT2 -0.05711822 0.00011405
|
||
|
|
#
|
||
|
|
# E+PT2 -263.56075927 0.00011484
|
||
|
|
# E+rPT2 -263.56036270 0.00011405
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10485760
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.640583485380825E-003
|
||
|
|
E = -263.503244479764
|
||
|
|
Variance = 0.493608422996555 +/- 1.254263952449779E-003
|
||
|
|
PT norm = 8.332428883737898E-002 +/- 6.546412792332383E-005
|
||
|
|
PT2 = -5.751479316519608E-002 +/- 1.148382797802616E-004
|
||
|
|
rPT2 = -5.711822492171521E-002 +/- 1.140464623644184E-004
|
||
|
|
E+PT2 = -263.560759272929 +/- 1.148382797802616E-004
|
||
|
|
E+rPT2 = -263.560362704686 +/- 1.140464623644184E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.21431205030
|
||
|
|
Vee = 296.346405589330
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.282617810554
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0646 -263.60528168
|
||
|
|
-0.0722 -263.60477702
|
||
|
|
-0.0800 -263.60459183
|
||
|
|
-0.0879 -263.60467055
|
||
|
|
-0.0962 -263.60486797
|
||
|
|
-0.1060 -263.60453526
|
||
|
|
-0.1184 -263.60367809
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1032613
|
||
|
|
* Number of unique beta determinants 1032623
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.956322 GB ] [ VIRT MEM : 27.472797 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150546.391522 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20971520
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 34.79531356692314
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5032444798 0.003641 0.158E-02
|
||
|
|
1 -263.5156945473 0.003290 0.224E-03
|
||
|
|
2 -263.5160419368 0.003428 0.205E-04
|
||
|
|
3 -263.5161017097 0.003489 0.268E-05
|
||
|
|
4 -263.5161175119 0.003502 0.831E-06
|
||
|
|
5 -263.5161234114 0.003498 0.318E-06
|
||
|
|
6 -263.5161256723 0.003498 0.106E-06
|
||
|
|
7 -263.5161263847 0.003499 0.301E-07
|
||
|
|
8 -263.5161265605 0.003499 0.747E-08
|
||
|
|
9 -263.5161266022 0.003499 0.186E-08
|
||
|
|
10 -263.5161266128 0.003499 0.498E-09
|
||
|
|
11 -263.5161266157 0.003499 0.136E-09
|
||
|
|
12 -263.5161266166 0.003499 0.369E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.722595 GB ] [ VIRT MEM : 55.660313 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154146.023380 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.816288 GB ] [ VIRT MEM : 27.300919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154148.260183 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5161266165501
|
||
|
|
* S^2 of state 1 0.3498684268290402E-02
|
||
|
|
* Saved determinants 20971520
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.807560 GB ] [ VIRT MEM : 27.300919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154266.963385 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20971492
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.913494 GB ] [ VIRT MEM : 24.370300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154274.062325 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20971492
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5161266165501
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.211010 GB ] [ VIRT MEM : 27.878132 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154284.745305 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20971492
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.211010 GB ] [ VIRT MEM : 27.878132 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154285.194193 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20971492
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 21605485
|
||
|
|
* Number of fragmented tasks 12040
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 60.30091812774539
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.563331 0.186E-02 0.406813 0.199E-01 0.005679 0.176E-03 1460.9447
|
||
|
|
4 -263.562715 0.142E-02 0.401093 0.147E-01 0.005601 0.145E-03 1816.9467
|
||
|
|
5 -263.562700 0.107E-02 0.404095 0.116E-01 0.005565 0.116E-03 2104.0382
|
||
|
|
6 -263.562634 0.867E-03 0.404006 0.936E-02 0.005549 0.948E-04 2413.8860
|
||
|
|
7 -263.562532 0.734E-03 0.401973 0.812E-02 0.005552 0.795E-04 2632.7240
|
||
|
|
8 -263.562542 0.632E-03 0.401904 0.699E-02 0.005554 0.684E-04 2893.2219
|
||
|
|
9 -263.563006 0.737E-03 0.405196 0.703E-02 0.005616 0.889E-04 3133.8913
|
||
|
|
10 -263.563965 0.118E-02 0.415603 0.124E-01 0.005708 0.123E-03 3171.6383
|
||
|
|
11 -263.564776 0.135E-02 0.424712 0.146E-01 0.005779 0.133E-03 3209.2411
|
||
|
|
12 -263.564413 0.129E-02 0.420397 0.140E-01 0.005748 0.125E-03 3349.2059
|
||
|
|
13 -263.564298 0.119E-02 0.419818 0.129E-01 0.005733 0.116E-03 3393.7155
|
||
|
|
14 -263.563941 0.116E-02 0.415831 0.126E-01 0.005700 0.112E-03 3575.3849
|
||
|
|
15 -263.564314 0.114E-02 0.420165 0.125E-01 0.005733 0.109E-03 3689.7728
|
||
|
|
17 -263.564883 0.114E-02 0.426074 0.126E-01 0.005791 0.108E-03 3735.8190
|
||
|
|
18 -263.564673 0.109E-02 0.423870 0.120E-01 0.005770 0.104E-03 3815.2458
|
||
|
|
19 -263.564520 0.104E-02 0.422289 0.115E-01 0.005754 0.990E-04 4037.0583
|
||
|
|
20 -263.564633 0.995E-03 0.423965 0.110E-01 0.005759 0.937E-04 4209.7667
|
||
|
|
21 -263.564750 0.953E-03 0.424784 0.105E-01 0.005774 0.903E-04 4225.4767
|
||
|
|
22 -263.564799 0.910E-03 0.425209 0.100E-01 0.005779 0.862E-04 4283.1775
|
||
|
|
23 -263.564814 0.869E-03 0.425513 0.959E-02 0.005779 0.825E-04 4319.6389
|
||
|
|
24 -263.564941 0.842E-03 0.426914 0.928E-02 0.005791 0.799E-04 4413.7256
|
||
|
|
25 -263.564776 0.824E-03 0.425230 0.906E-02 0.005776 0.782E-04 4456.4527
|
||
|
|
26 -263.564653 0.800E-03 0.423983 0.878E-02 0.005765 0.755E-04 4495.1151
|
||
|
|
27 -263.564514 0.782E-03 0.422361 0.861E-02 0.005754 0.735E-04 4658.4029
|
||
|
|
28 -263.564744 0.788E-03 0.424637 0.860E-02 0.005778 0.749E-04 4780.2038
|
||
|
|
29 -263.565170 0.878E-03 0.429631 0.975E-02 0.005814 0.816E-04 4922.5835
|
||
|
|
30 -263.565258 0.853E-03 0.430306 0.944E-02 0.005825 0.795E-04 5038.4283
|
||
|
|
31 -263.565368 0.834E-03 0.431781 0.926E-02 0.005832 0.775E-04 5096.7954
|
||
|
|
32 -263.565511 0.820E-03 0.433186 0.908E-02 0.005847 0.766E-04 5190.4499
|
||
|
|
33 -263.565511 0.795E-03 0.432781 0.880E-02 0.005851 0.743E-04 5246.3474
|
||
|
|
34 -263.565612 0.777E-03 0.433787 0.859E-02 0.005862 0.729E-04 5380.7679
|
||
|
|
35 -263.565390 0.786E-03 0.431468 0.866E-02 0.005841 0.739E-04 5424.3852
|
||
|
|
36 -263.565286 0.772E-03 0.430594 0.846E-02 0.005829 0.730E-04 5464.7191
|
||
|
|
37 -263.565489 0.778E-03 0.433009 0.858E-02 0.005847 0.732E-04 5510.6294
|
||
|
|
38 -263.565731 0.795E-03 0.435656 0.876E-02 0.005870 0.748E-04 5536.8258
|
||
|
|
39 -263.565715 0.774E-03 0.435272 0.854E-02 0.005870 0.728E-04 5578.3264
|
||
|
|
40 -263.565856 0.767E-03 0.436665 0.844E-02 0.005884 0.724E-04 5623.1752
|
||
|
|
41 -263.565766 0.754E-03 0.435747 0.828E-02 0.005875 0.711E-04 5706.9107
|
||
|
|
42 -263.565806 0.737E-03 0.436183 0.809E-02 0.005879 0.696E-04 5791.5760
|
||
|
|
43 -263.565714 0.725E-03 0.435318 0.795E-02 0.005869 0.687E-04 5894.1370
|
||
|
|
44 -263.565730 0.709E-03 0.435334 0.777E-02 0.005872 0.672E-04 5921.2093
|
||
|
|
45 -263.565681 0.694E-03 0.434705 0.763E-02 0.005868 0.655E-04 5960.3873
|
||
|
|
46 -263.565509 0.700E-03 0.432891 0.768E-02 0.005851 0.662E-04 5994.3809
|
||
|
|
47 -263.565377 0.698E-03 0.431446 0.765E-02 0.005839 0.658E-04 6057.6479
|
||
|
|
48 -263.565442 0.687E-03 0.432233 0.754E-02 0.005845 0.648E-04 6099.9924
|
||
|
|
49 -263.565354 0.679E-03 0.431352 0.744E-02 0.005836 0.641E-04 6142.6453
|
||
|
|
50 -263.565337 0.665E-03 0.431191 0.729E-02 0.005834 0.628E-04 6193.3776
|
||
|
|
51 -263.565343 0.653E-03 0.431277 0.715E-02 0.005834 0.618E-04 6259.9689
|
||
|
|
52 -263.565219 0.652E-03 0.430074 0.712E-02 0.005821 0.620E-04 6296.6008
|
||
|
|
53 -263.565207 0.640E-03 0.429919 0.698E-02 0.005820 0.609E-04 6306.4075
|
||
|
|
54 -263.565113 0.629E-03 0.429119 0.686E-02 0.005809 0.600E-04 6359.7878
|
||
|
|
55 -263.565078 0.619E-03 0.428728 0.674E-02 0.005805 0.589E-04 6391.9478
|
||
|
|
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1472 -263.566466 0.120E-03 0.443848 0.132E-02 0.005934 0.113E-04 16047.6545
|
||
|
|
1494 -263.566494 0.120E-03 0.444122 0.132E-02 0.005936 0.112E-04 16071.8611
|
||
|
|
1497 -263.566496 0.119E-03 0.444133 0.131E-02 0.005937 0.112E-04 16077.9854
|
||
|
|
1499 -263.566491 0.119E-03 0.444089 0.131E-02 0.005936 0.112E-04 16082.2440
|
||
|
|
1504 -263.566488 0.119E-03 0.444049 0.131E-02 0.005936 0.112E-04 16090.9212
|
||
|
|
1506 -263.566485 0.119E-03 0.444021 0.131E-02 0.005936 0.112E-04 16110.2242
|
||
|
|
1515 -263.566487 0.118E-03 0.444035 0.130E-02 0.005936 0.111E-04 16112.1281
|
||
|
|
1522 -263.566484 0.118E-03 0.443987 0.130E-02 0.005936 0.111E-04 16121.3654
|
||
|
|
1526 -263.566481 0.118E-03 0.443948 0.130E-02 0.005935 0.111E-04 16143.7896
|
||
|
|
1537 -263.566484 0.118E-03 0.443987 0.129E-02 0.005936 0.111E-04 16156.8035
|
||
|
|
1541 -263.566482 0.117E-03 0.443953 0.129E-02 0.005936 0.110E-04 16165.3732
|
||
|
|
1542 -263.566480 0.117E-03 0.443934 0.129E-02 0.005935 0.110E-04 16171.4174
|
||
|
|
1548 -263.566480 0.117E-03 0.443933 0.128E-02 0.005935 0.110E-04 16178.2697
|
||
|
|
1552 -263.566472 0.117E-03 0.443849 0.128E-02 0.005935 0.110E-04 16193.6756
|
||
|
|
1559 -263.566479 0.116E-03 0.443924 0.128E-02 0.005935 0.110E-04 16199.4512
|
||
|
|
1567 -263.566478 0.116E-03 0.443917 0.128E-02 0.005935 0.109E-04 16207.6761
|
||
|
|
1577 -263.566482 0.116E-03 0.443970 0.127E-02 0.005935 0.109E-04 16212.4183
|
||
|
|
1579 -263.566480 0.115E-03 0.443938 0.127E-02 0.005935 0.109E-04 16229.4676
|
||
|
|
1586 -263.566474 0.115E-03 0.443889 0.126E-02 0.005935 0.108E-04 16244.6939
|
||
|
|
1592 -263.566471 0.115E-03 0.443841 0.126E-02 0.005934 0.108E-04 16262.8355
|
||
|
|
1600 -263.566462 0.114E-03 0.443732 0.126E-02 0.005934 0.108E-04 16286.9449
|
||
|
|
1615 -263.566479 0.114E-03 0.443900 0.125E-02 0.005936 0.107E-04 16291.1638
|
||
|
|
1626 -263.566486 0.114E-03 0.443968 0.125E-02 0.005936 0.107E-04 16322.3234
|
||
|
|
1634 -263.566476 0.113E-03 0.443857 0.124E-02 0.005935 0.107E-04 16330.5761
|
||
|
|
1641 -263.566467 0.113E-03 0.443759 0.124E-02 0.005934 0.106E-04 16352.1948
|
||
|
|
1653 -263.566462 0.112E-03 0.443718 0.123E-02 0.005934 0.106E-04 16376.0877
|
||
|
|
1661 -263.566470 0.112E-03 0.443818 0.123E-02 0.005934 0.105E-04 16377.3313
|
||
|
|
1676 -263.566469 0.111E-03 0.443802 0.122E-02 0.005934 0.104E-04 16381.5707
|
||
|
|
1678 -263.566470 0.111E-03 0.443817 0.122E-02 0.005934 0.104E-04 16383.4879
|
||
|
|
1679 -263.566467 0.111E-03 0.443779 0.122E-02 0.005934 0.104E-04 16405.6023
|
||
|
|
1684 -263.566465 0.111E-03 0.443755 0.122E-02 0.005934 0.104E-04 16417.6120
|
||
|
|
1690 -263.566463 0.110E-03 0.443734 0.121E-02 0.005934 0.104E-04 16427.7396
|
||
|
|
1693 -263.566468 0.110E-03 0.443795 0.121E-02 0.005934 0.104E-04 16434.0045
|
||
|
|
1695 -263.566472 0.110E-03 0.443847 0.121E-02 0.005935 0.104E-04 16445.5270
|
||
|
|
1703 -263.566465 0.110E-03 0.443782 0.121E-02 0.005934 0.103E-04 16467.4987
|
||
|
|
1725 -263.566470 0.109E-03 0.443841 0.120E-02 0.005934 0.103E-04 16469.0330
|
||
|
|
1727 -263.566470 0.109E-03 0.443838 0.120E-02 0.005934 0.103E-04 16496.0569
|
||
|
|
1734 -263.566460 0.109E-03 0.443731 0.120E-02 0.005933 0.102E-04 16501.8690
|
||
|
|
1741 -263.566463 0.109E-03 0.443742 0.120E-02 0.005934 0.102E-04 16514.5541
|
||
|
|
1745 -263.566471 0.109E-03 0.443831 0.120E-02 0.005935 0.102E-04 16519.3179
|
||
|
|
1752 -263.566477 0.108E-03 0.443919 0.119E-02 0.005935 0.102E-04 16529.2437
|
||
|
|
1758 -263.566481 0.108E-03 0.443951 0.119E-02 0.005935 0.102E-04 16542.5211
|
||
|
|
1762 -263.566485 0.108E-03 0.443994 0.119E-02 0.005936 0.102E-04 16548.9041
|
||
|
|
1766 -263.566487 0.108E-03 0.444016 0.119E-02 0.005936 0.101E-04 16556.7656
|
||
|
|
1784 -263.566470 0.107E-03 0.443856 0.118E-02 0.005934 0.101E-04 16590.2975
|
||
|
|
1796 -263.566472 0.107E-03 0.443903 0.118E-02 0.005934 0.100E-04 16598.6139
|
||
|
|
1799 -263.566471 0.107E-03 0.443890 0.118E-02 0.005934 0.100E-04 16614.5446
|
||
|
|
1813 -263.566472 0.106E-03 0.443891 0.117E-02 0.005934 0.997E-05 16622.8574
|
||
|
|
1815 -263.566471 0.106E-03 0.443893 0.117E-02 0.005934 0.996E-05 16625.0878
|
||
|
|
1816 -263.566470 0.106E-03 0.443872 0.117E-02 0.005934 0.996E-05 16627.7550
|
||
|
|
1819 -263.566469 0.106E-03 0.443859 0.117E-02 0.005934 0.995E-05 16634.6549
|
||
|
|
1829 -263.566458 0.106E-03 0.443747 0.116E-02 0.005933 0.993E-05 16644.1673
|
||
|
|
1873 -263.566455 0.104E-03 0.443728 0.115E-02 0.005932 0.979E-05 16666.8757
|
||
|
|
1891 -263.566461 0.104E-03 0.443783 0.114E-02 0.005933 0.975E-05 16687.1424
|
||
|
|
1914 -263.566473 0.103E-03 0.443903 0.113E-02 0.005934 0.968E-05 16693.5208
|
||
|
|
1916 -263.566473 0.103E-03 0.443905 0.113E-02 0.005934 0.968E-05 16698.9746
|
||
|
|
1929 -263.566473 0.103E-03 0.443888 0.113E-02 0.005934 0.964E-05 16713.5842
|
||
|
|
1935 -263.566470 0.102E-03 0.443857 0.113E-02 0.005934 0.963E-05 16715.8724
|
||
|
|
1964 -263.566472 0.101E-03 0.443896 0.112E-02 0.005934 0.953E-05 16735.0101
|
||
|
|
2001 -263.566469 0.100E-03 0.443868 0.111E-02 0.005934 0.942E-05 16756.9746
|
||
|
|
2002 -263.566470 0.100E-03 0.443875 0.110E-02 0.005934 0.942E-05 16797.8861
|
||
|
|
2109 -263.566425 0.970E-04 0.443403 0.107E-02 0.005929 0.912E-05 16799.5148
|
||
|
|
2111 -263.566425 0.969E-04 0.443401 0.107E-02 0.005929 0.911E-05 16804.5277
|
||
|
|
2121 -263.566413 0.966E-04 0.443267 0.106E-02 0.005929 0.908E-05 16806.0416
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
5.928146462698376E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.256512 GB ] [ VIRT MEM : 34.818150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 171165.510612 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20971492
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.256512 GB ] [ VIRT MEM : 34.818150 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 171166.000411 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20971492
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9420860117285775
|
||
|
|
|
||
|
|
Summary at N_det = 20971520
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.51612662
|
||
|
|
# PT2 -0.05028196 0.00009611
|
||
|
|
# rPT2 -0.04998564 0.00009554
|
||
|
|
#
|
||
|
|
# E+PT2 -263.56640858 0.00009611
|
||
|
|
# E+rPT2 -263.56611226 0.00009554
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20971520
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.498684268290402E-003
|
||
|
|
E = -263.516126616550
|
||
|
|
Variance = 0.443203799555446 +/- 1.058392913770656E-003
|
||
|
|
PT norm = 7.699445735050267E-002 +/- 5.864270718226298E-005
|
||
|
|
PT2 = -5.028196135958657E-002 +/- 9.610723961874246E-005
|
||
|
|
rPT2 = -4.998563916955784E-002 +/- 9.554085941098209E-005
|
||
|
|
E+PT2 = -263.566408577910 +/- 9.610723961874246E-005
|
||
|
|
E+rPT2 = -263.566112255720 +/- 9.554085941098209E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.23592188075
|
||
|
|
Vee = 296.326263792790
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.311487300752
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0571 -263.60640549
|
||
|
|
-0.0646 -263.60587413
|
||
|
|
-0.0722 -263.60537251
|
||
|
|
-0.0800 -263.60508220
|
||
|
|
-0.0879 -263.60501565
|
||
|
|
-0.0962 -263.60508206
|
||
|
|
-0.1060 -263.60479353
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1785453
|
||
|
|
* Number of unique beta determinants 1785704
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.595772 GB ] [ VIRT MEM : 41.690300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 172167.029262 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 68.12318605557084
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5161266165 0.003499 0.146E-02
|
||
|
|
1 -263.5278736841 0.003058 0.171E-03
|
||
|
|
2 -263.5282001201 0.003182 0.186E-04
|
||
|
|
3 -263.5282506894 0.003229 0.227E-05
|
||
|
|
4 -263.5282634857 0.003235 0.561E-06
|
||
|
|
5 -263.5282674755 0.003229 0.201E-06
|
||
|
|
6 -263.5282689587 0.003227 0.738E-07
|
||
|
|
7 -263.5282694982 0.003227 0.238E-07
|
||
|
|
8 -263.5282696529 0.003227 0.641E-08
|
||
|
|
9 -263.5282696926 0.003227 0.167E-08
|
||
|
|
10 -263.5282697029 0.003227 0.469E-09
|
||
|
|
11 -263.5282697058 0.003227 0.139E-09
|
||
|
|
12 -263.5282697067 0.003226 0.428E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.115021 GB ] [ VIRT MEM : 98.065315 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182182.720774 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.302464 GB ] [ VIRT MEM : 41.346546 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182186.990340 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5282697066750
|
||
|
|
* S^2 of state 1 0.3226446722096319E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.294235 GB ] [ VIRT MEM : 41.346546 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182458.486122 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942958
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.236061 GB ] [ VIRT MEM : 35.548386 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182472.618394 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942958
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5282697066750
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.579025 GB ] [ VIRT MEM : 42.259331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182505.216551 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942958
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.579025 GB ] [ VIRT MEM : 42.259331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182506.129141 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942958
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42614820
|
||
|
|
* Number of fragmented tasks 13002
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 62.58763501293957
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -263.570827 0.337E-02 0.385818 0.347E-01 0.004898 0.345E-03 2920.4969
|
||
|
|
4 -263.570625 0.227E-02 0.382096 0.236E-01 0.004896 0.230E-03 3627.9922
|
||
|
|
5 -263.571740 0.209E-02 0.392247 0.209E-01 0.005020 0.219E-03 4256.0364
|
||
|
|
6 -263.572210 0.175E-02 0.399763 0.186E-01 0.005043 0.178E-03 4863.6045
|
||
|
|
7 -263.572681 0.155E-02 0.405686 0.167E-01 0.005083 0.155E-03 5303.6651
|
||
|
|
8 -263.573303 0.148E-02 0.413236 0.164E-01 0.005139 0.145E-03 5853.3511
|
||
|
|
9 -263.573642 0.135E-02 0.416856 0.149E-01 0.005169 0.131E-03 6365.9006
|
||
|
|
10 -263.574026 0.127E-02 0.422029 0.143E-01 0.005198 0.121E-03 6493.2150
|
||
|
|
11 -263.573892 0.115E-02 0.419995 0.131E-01 0.005189 0.109E-03 6629.9033
|
||
|
|
12 -263.573540 0.111E-02 0.415476 0.128E-01 0.005162 0.103E-03 6923.7762
|
||
|
|
13 -263.573554 0.102E-02 0.416369 0.118E-01 0.005154 0.952E-04 7024.0339
|
||
|
|
14 -263.572973 0.111E-02 0.409887 0.127E-01 0.005100 0.103E-03 7359.1286
|
||
|
|
15 -263.572401 0.119E-02 0.403114 0.137E-01 0.005052 0.108E-03 7575.1404
|
||
|
|
16 -263.572372 0.111E-02 0.402463 0.128E-01 0.005052 0.101E-03 7585.7074
|
||
|
|
17 -263.572326 0.104E-02 0.401840 0.121E-01 0.005048 0.949E-04 7694.1916
|
||
|
|
18 -263.572799 0.109E-02 0.407130 0.126E-01 0.005092 0.999E-04 7912.2221
|
||
|
|
19 -263.572460 0.109E-02 0.403837 0.123E-01 0.005056 0.101E-03 8306.3972
|
||
|
|
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|
||
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|
||
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|
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|
||
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|
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|
||
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|
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|
||
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|
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|
||
|
|
1314 -263.571681 0.125E-03 0.393981 0.138E-02 0.004988 0.117E-04 32128.9182
|
||
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|
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|
||
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|
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|
||
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|
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|
||
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|
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|
||
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|
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|
||
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|
||
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1341 -263.571660 0.123E-03 0.393753 0.136E-02 0.004986 0.115E-04 32263.1448
|
||
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|
||
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|
||
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|
1359 -263.571666 0.122E-03 0.393786 0.136E-02 0.004987 0.115E-04 32332.4014
|
||
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|
1366 -263.571668 0.122E-03 0.393804 0.135E-02 0.004987 0.114E-04 32370.8968
|
||
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|
1368 -263.571668 0.122E-03 0.393803 0.135E-02 0.004987 0.114E-04 32381.9668
|
||
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|
1369 -263.571670 0.122E-03 0.393822 0.135E-02 0.004987 0.114E-04 32414.3007
|
||
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|
1373 -263.571659 0.122E-03 0.393694 0.135E-02 0.004987 0.114E-04 32420.8840
|
||
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|
1375 -263.571657 0.122E-03 0.393662 0.135E-02 0.004986 0.114E-04 32429.7541
|
||
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|
1378 -263.571658 0.122E-03 0.393679 0.135E-02 0.004987 0.114E-04 32456.7629
|
||
|
|
1380 -263.571653 0.122E-03 0.393614 0.135E-02 0.004986 0.114E-04 32461.9327
|
||
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|
1387 -263.571657 0.121E-03 0.393653 0.135E-02 0.004986 0.114E-04 32503.4642
|
||
|
|
1396 -263.571654 0.121E-03 0.393603 0.134E-02 0.004986 0.113E-04 32540.2241
|
||
|
|
1399 -263.571647 0.121E-03 0.393524 0.134E-02 0.004986 0.113E-04 32547.4790
|
||
|
|
1400 -263.571647 0.121E-03 0.393539 0.134E-02 0.004986 0.113E-04 32580.9092
|
||
|
|
1405 -263.571652 0.121E-03 0.393603 0.134E-02 0.004986 0.113E-04 32586.5787
|
||
|
|
1406 -263.571657 0.121E-03 0.393664 0.134E-02 0.004986 0.113E-04 32591.7420
|
||
|
|
1408 -263.571657 0.120E-03 0.393655 0.134E-02 0.004986 0.113E-04 32601.0604
|
||
|
|
1413 -263.571664 0.120E-03 0.393729 0.133E-02 0.004987 0.112E-04 32624.4537
|
||
|
|
1415 -263.571665 0.120E-03 0.393748 0.133E-02 0.004987 0.112E-04 32626.6370
|
||
|
|
1424 -263.571664 0.120E-03 0.393712 0.133E-02 0.004987 0.112E-04 32694.5861
|
||
|
|
1431 -263.571673 0.119E-03 0.393790 0.132E-02 0.004988 0.112E-04 32703.8076
|
||
|
|
1432 -263.571672 0.119E-03 0.393786 0.132E-02 0.004988 0.112E-04 32717.5427
|
||
|
|
1436 -263.571662 0.119E-03 0.393667 0.132E-02 0.004987 0.112E-04 32741.8201
|
||
|
|
1441 -263.571674 0.119E-03 0.393825 0.132E-02 0.004988 0.111E-04 32752.4909
|
||
|
|
1442 -263.571682 0.119E-03 0.393902 0.132E-02 0.004989 0.112E-04 32754.6369
|
||
|
|
1443 -263.571678 0.119E-03 0.393860 0.132E-02 0.004989 0.112E-04 32760.1301
|
||
|
|
1446 -263.571683 0.119E-03 0.393905 0.132E-02 0.004989 0.111E-04 32770.9822
|
||
|
|
1450 -263.571687 0.119E-03 0.393954 0.132E-02 0.004989 0.111E-04 32796.2981
|
||
|
|
1460 -263.571690 0.118E-03 0.393990 0.131E-02 0.004990 0.111E-04 32800.5840
|
||
|
|
1466 -263.571688 0.118E-03 0.393966 0.131E-02 0.004990 0.110E-04 32870.9837
|
||
|
|
1469 -263.571682 0.118E-03 0.393897 0.130E-02 0.004989 0.110E-04 32891.1597
|
||
|
|
1479 -263.571668 0.117E-03 0.393715 0.130E-02 0.004988 0.110E-04 32911.0630
|
||
|
|
1480 -263.571667 0.117E-03 0.393705 0.130E-02 0.004988 0.110E-04 32915.3807
|
||
|
|
1481 -263.571671 0.117E-03 0.393744 0.130E-02 0.004988 0.110E-04 32920.2295
|
||
|
|
1484 -263.571676 0.117E-03 0.393785 0.130E-02 0.004989 0.110E-04 32927.5682
|
||
|
|
1486 -263.571671 0.117E-03 0.393729 0.130E-02 0.004988 0.110E-04 32937.6121
|
||
|
|
1491 -263.571670 0.116E-03 0.393708 0.129E-02 0.004988 0.109E-04 32959.5657
|
||
|
|
1492 -263.571667 0.116E-03 0.393681 0.129E-02 0.004988 0.109E-04 32969.8595
|
||
|
|
1507 -263.571672 0.116E-03 0.393730 0.128E-02 0.004988 0.109E-04 32972.5876
|
||
|
|
1511 -263.571673 0.116E-03 0.393735 0.128E-02 0.004989 0.109E-04 33038.6609
|
||
|
|
1517 -263.571661 0.116E-03 0.393607 0.128E-02 0.004988 0.108E-04 33081.2551
|
||
|
|
1523 -263.571662 0.115E-03 0.393619 0.128E-02 0.004988 0.108E-04 33091.1143
|
||
|
|
1524 -263.571656 0.115E-03 0.393553 0.128E-02 0.004987 0.108E-04 33092.8822
|
||
|
|
1528 -263.571658 0.115E-03 0.393592 0.128E-02 0.004987 0.108E-04 33106.9875
|
||
|
|
1532 -263.571661 0.115E-03 0.393632 0.127E-02 0.004987 0.108E-04 33125.1935
|
||
|
|
1535 -263.571661 0.115E-03 0.393633 0.127E-02 0.004987 0.107E-04 33144.0204
|
||
|
|
1552 -263.571651 0.114E-03 0.393497 0.127E-02 0.004987 0.107E-04 33149.0883
|
||
|
|
1553 -263.571650 0.114E-03 0.393491 0.127E-02 0.004986 0.107E-04 33206.1957
|
||
|
|
1557 -263.571653 0.114E-03 0.393528 0.126E-02 0.004987 0.107E-04 33227.5241
|
||
|
|
1563 -263.571646 0.114E-03 0.393453 0.126E-02 0.004986 0.107E-04 33246.3201
|
||
|
|
1564 -263.571645 0.114E-03 0.393443 0.126E-02 0.004986 0.107E-04 33252.1349
|
||
|
|
1567 -263.571641 0.114E-03 0.393397 0.126E-02 0.004986 0.106E-04 33262.6234
|
||
|
|
1571 -263.571648 0.114E-03 0.393479 0.126E-02 0.004986 0.106E-04 33274.6762
|
||
|
|
1575 -263.571655 0.113E-03 0.393558 0.126E-02 0.004987 0.106E-04 33293.6878
|
||
|
|
1577 -263.571653 0.113E-03 0.393530 0.126E-02 0.004987 0.106E-04 33321.7154
|
||
|
|
1596 -263.571647 0.113E-03 0.393462 0.125E-02 0.004986 0.105E-04 33385.6521
|
||
|
|
1603 -263.571643 0.112E-03 0.393416 0.125E-02 0.004986 0.105E-04 33394.8466
|
||
|
|
1608 -263.571642 0.112E-03 0.393402 0.124E-02 0.004986 0.105E-04 33413.9222
|
||
|
|
1609 -263.571645 0.112E-03 0.393449 0.124E-02 0.004986 0.105E-04 33425.8058
|
||
|
|
1611 -263.571643 0.112E-03 0.393437 0.124E-02 0.004986 0.105E-04 33433.7966
|
||
|
|
1613 -263.571648 0.112E-03 0.393483 0.124E-02 0.004986 0.105E-04 33447.8049
|
||
|
|
1619 -263.571643 0.112E-03 0.393423 0.124E-02 0.004986 0.104E-04 33460.9613
|
||
|
|
1625 -263.571628 0.111E-03 0.393263 0.124E-02 0.004984 0.104E-04 33509.2637
|
||
|
|
1640 -263.571637 0.111E-03 0.393360 0.123E-02 0.004985 0.104E-04 33553.4674
|
||
|
|
1643 -263.571635 0.111E-03 0.393331 0.123E-02 0.004985 0.103E-04 33565.3881
|
||
|
|
1648 -263.571634 0.110E-03 0.393300 0.123E-02 0.004985 0.103E-04 33581.0433
|
||
|
|
1651 -263.571624 0.110E-03 0.393185 0.123E-02 0.004984 0.103E-04 33603.3597
|
||
|
|
1652 -263.571621 0.110E-03 0.393159 0.123E-02 0.004984 0.103E-04 33622.8659
|
||
|
|
1662 -263.571609 0.110E-03 0.393029 0.122E-02 0.004983 0.103E-04 33632.1386
|
||
|
|
1676 -263.571612 0.110E-03 0.393066 0.122E-02 0.004983 0.103E-04 33677.8368
|
||
|
|
1688 -263.571604 0.109E-03 0.392957 0.122E-02 0.004982 0.102E-04 33721.5519
|
||
|
|
1691 -263.571596 0.109E-03 0.392868 0.122E-02 0.004982 0.102E-04 33735.3087
|
||
|
|
1694 -263.571598 0.109E-03 0.392890 0.121E-02 0.004982 0.102E-04 33766.5516
|
||
|
|
1700 -263.571603 0.109E-03 0.392935 0.121E-02 0.004982 0.102E-04 33773.0583
|
||
|
|
1701 -263.571607 0.109E-03 0.392975 0.121E-02 0.004983 0.102E-04 33774.9451
|
||
|
|
1703 -263.571607 0.109E-03 0.392977 0.121E-02 0.004983 0.102E-04 33789.4737
|
||
|
|
1708 -263.571602 0.109E-03 0.392917 0.121E-02 0.004982 0.102E-04 33795.5708
|
||
|
|
1720 -263.571602 0.109E-03 0.392907 0.121E-02 0.004982 0.101E-04 33796.6149
|
||
|
|
1721 -263.571601 0.108E-03 0.392910 0.120E-02 0.004982 0.101E-04 33847.7647
|
||
|
|
1731 -263.571603 0.108E-03 0.392927 0.120E-02 0.004982 0.101E-04 33893.0310
|
||
|
|
1735 -263.571597 0.108E-03 0.392858 0.120E-02 0.004982 0.101E-04 33922.0394
|
||
|
|
1743 -263.571596 0.108E-03 0.392843 0.120E-02 0.004982 0.101E-04 33933.7927
|
||
|
|
1744 -263.571596 0.108E-03 0.392844 0.120E-02 0.004982 0.101E-04 33936.0507
|
||
|
|
1746 -263.571601 0.108E-03 0.392891 0.120E-02 0.004982 0.101E-04 33944.7933
|
||
|
|
1750 -263.571606 0.108E-03 0.392943 0.119E-02 0.004983 0.100E-04 33954.9800
|
||
|
|
1751 -263.571607 0.107E-03 0.392957 0.119E-02 0.004983 0.100E-04 33959.7847
|
||
|
|
1753 -263.571605 0.107E-03 0.392936 0.119E-02 0.004983 0.100E-04 33962.5918
|
||
|
|
1767 -263.571612 0.107E-03 0.393025 0.119E-02 0.004983 0.999E-05 34021.3035
|
||
|
|
1778 -263.571607 0.107E-03 0.392980 0.118E-02 0.004983 0.995E-05 34070.2916
|
||
|
|
1787 -263.571613 0.106E-03 0.393053 0.118E-02 0.004983 0.992E-05 34091.5560
|
||
|
|
1791 -263.571620 0.106E-03 0.393137 0.118E-02 0.004984 0.993E-05 34100.2670
|
||
|
|
1793 -263.571617 0.106E-03 0.393097 0.118E-02 0.004984 0.992E-05 34107.5286
|
||
|
|
1796 -263.571614 0.106E-03 0.393075 0.118E-02 0.004983 0.991E-05 34121.6588
|
||
|
|
1798 -263.571614 0.106E-03 0.393079 0.118E-02 0.004983 0.990E-05 34136.4012
|
||
|
|
1816 -263.571613 0.106E-03 0.393060 0.117E-02 0.004983 0.988E-05 34188.4658
|
||
|
|
1830 -263.571595 0.105E-03 0.392857 0.117E-02 0.004982 0.985E-05 34233.9952
|
||
|
|
1836 -263.571591 0.105E-03 0.392815 0.117E-02 0.004981 0.984E-05 34252.8730
|
||
|
|
1839 -263.571585 0.105E-03 0.392753 0.117E-02 0.004980 0.984E-05 34265.2236
|
||
|
|
1840 -263.571583 0.105E-03 0.392735 0.117E-02 0.004980 0.984E-05 34267.5026
|
||
|
|
1842 -263.571583 0.105E-03 0.392740 0.117E-02 0.004980 0.985E-05 34272.6440
|
||
|
|
1843 -263.571582 0.105E-03 0.392740 0.117E-02 0.004980 0.984E-05 34275.8832
|
||
|
|
1847 -263.571593 0.105E-03 0.392860 0.117E-02 0.004981 0.984E-05 34298.9646
|
||
|
|
1851 -263.571586 0.105E-03 0.392789 0.117E-02 0.004980 0.983E-05 34301.1942
|
||
|
|
1866 -263.571583 0.105E-03 0.392765 0.116E-02 0.004980 0.979E-05 34363.4826
|
||
|
|
1879 -263.571591 0.104E-03 0.392831 0.116E-02 0.004981 0.976E-05 34401.9914
|
||
|
|
1884 -263.571592 0.104E-03 0.392859 0.116E-02 0.004981 0.975E-05 34418.6189
|
||
|
|
1887 -263.571592 0.104E-03 0.392849 0.116E-02 0.004981 0.974E-05 34430.0047
|
||
|
|
1888 -263.571590 0.104E-03 0.392839 0.116E-02 0.004981 0.973E-05 34449.5833
|
||
|
|
1897 -263.571583 0.104E-03 0.392757 0.115E-02 0.004980 0.971E-05 34480.0707
|
||
|
|
1919 -263.571593 0.103E-03 0.392855 0.115E-02 0.004981 0.965E-05 34536.4267
|
||
|
|
1932 -263.571601 0.103E-03 0.392932 0.114E-02 0.004982 0.961E-05 34570.1072
|
||
|
|
1937 -263.571601 0.103E-03 0.392926 0.114E-02 0.004982 0.959E-05 34600.7648
|
||
|
|
1941 -263.571595 0.102E-03 0.392841 0.114E-02 0.004982 0.957E-05 34608.2807
|
||
|
|
1948 -263.571592 0.102E-03 0.392818 0.113E-02 0.004981 0.954E-05 34617.1264
|
||
|
|
1954 -263.571604 0.102E-03 0.392930 0.113E-02 0.004983 0.953E-05 34647.2374
|
||
|
|
1957 -263.571602 0.102E-03 0.392914 0.113E-02 0.004982 0.952E-05 34651.0032
|
||
|
|
1977 -263.571618 0.102E-03 0.393094 0.113E-02 0.004984 0.950E-05 34702.5345
|
||
|
|
1988 -263.571630 0.101E-03 0.393227 0.112E-02 0.004985 0.947E-05 34754.0996
|
||
|
|
2014 -263.571614 0.101E-03 0.393081 0.112E-02 0.004983 0.941E-05 34775.3445
|
||
|
|
2019 -263.571609 0.101E-03 0.393019 0.112E-02 0.004983 0.940E-05 34780.1378
|
||
|
|
2027 -263.571601 0.100E-03 0.392928 0.111E-02 0.004982 0.937E-05 34787.3619
|
||
|
|
2051 -263.571596 0.995E-04 0.392898 0.110E-02 0.004981 0.930E-05 34819.9038
|
||
|
|
2093 -263.571610 0.983E-04 0.393032 0.109E-02 0.004983 0.919E-05 34863.7824
|
||
|
|
2131 -263.571609 0.974E-04 0.393006 0.108E-02 0.004983 0.911E-05 34869.0642
|
||
|
|
2133 -263.571607 0.973E-04 0.392992 0.108E-02 0.004983 0.910E-05 34903.3684
|
||
|
|
2135 -263.571605 0.973E-04 0.392972 0.108E-02 0.004982 0.910E-05 34911.0022
|
||
|
|
2139 -263.571608 0.972E-04 0.392995 0.108E-02 0.004983 0.909E-05 34918.9529
|
||
|
|
2149 -263.571605 0.971E-04 0.392944 0.108E-02 0.004983 0.908E-05 34932.7233
|
||
|
|
2155 -263.571606 0.969E-04 0.392947 0.107E-02 0.004983 0.906E-05 34954.4496
|
||
|
|
2161 -263.571609 0.968E-04 0.392985 0.107E-02 0.004983 0.905E-05 34961.8565
|
||
|
|
2179 -263.571605 0.964E-04 0.392927 0.107E-02 0.004983 0.901E-05 34982.7549
|
||
|
|
2187 -263.571615 0.965E-04 0.393021 0.107E-02 0.004984 0.903E-05 34992.6486
|
||
|
|
2225 -263.571641 0.959E-04 0.393336 0.107E-02 0.004986 0.896E-05 35030.7235
|
||
|
|
2257 -263.571634 0.952E-04 0.393274 0.106E-02 0.004985 0.888E-05 35071.6677
|
||
|
|
2263 -263.571634 0.951E-04 0.393260 0.106E-02 0.004985 0.888E-05 35092.5277
|
||
|
|
2279 -263.571639 0.949E-04 0.393318 0.105E-02 0.004986 0.885E-05 35108.3110
|
||
|
|
2297 -263.571644 0.943E-04 0.393358 0.105E-02 0.004986 0.880E-05 35111.4650
|
||
|
|
2300 -263.571645 0.942E-04 0.393364 0.105E-02 0.004987 0.879E-05 35116.8148
|
||
|
|
2320 -263.571636 0.937E-04 0.393262 0.104E-02 0.004986 0.875E-05 35155.0751
|
||
|
|
2362 -263.571632 0.925E-04 0.393237 0.103E-02 0.004985 0.863E-05 35196.6599
|
||
|
|
2394 -263.571622 0.920E-04 0.393172 0.102E-02 0.004984 0.858E-05 35234.5593
|
||
|
|
2397 -263.571625 0.919E-04 0.393197 0.102E-02 0.004984 0.857E-05 35243.6275
|
||
|
|
2411 -263.571622 0.915E-04 0.393185 0.102E-02 0.004984 0.853E-05 35260.6117
|
||
|
|
2422 -263.571619 0.914E-04 0.393144 0.102E-02 0.004983 0.853E-05 35263.3497
|
||
|
|
2424 -263.571621 0.913E-04 0.393176 0.101E-02 0.004984 0.852E-05 35269.3883
|
||
|
|
2427 -263.571621 0.912E-04 0.393167 0.101E-02 0.004984 0.851E-05 35280.8728
|
||
|
|
2431 -263.571624 0.911E-04 0.393200 0.101E-02 0.004984 0.850E-05 35290.9629
|
||
|
|
2457 -263.571639 0.906E-04 0.393381 0.101E-02 0.004985 0.846E-05 35317.3338
|
||
|
|
2497 -263.571652 0.902E-04 0.393544 0.100E-02 0.004986 0.841E-05 35359.7801
|
||
|
|
2530 -263.571637 0.894E-04 0.393367 0.993E-03 0.004985 0.833E-05 35393.8091
|
||
|
|
2537 -263.571629 0.894E-04 0.393279 0.994E-03 0.004984 0.834E-05 35402.5497
|
||
|
|
2552 -263.571629 0.891E-04 0.393289 0.991E-03 0.004984 0.831E-05 35434.9000
|
||
|
|
2560 -263.571624 0.890E-04 0.393235 0.989E-03 0.004984 0.830E-05 35449.6255
|
||
|
|
2570 -263.571627 0.888E-04 0.393279 0.988E-03 0.004984 0.829E-05 35457.5930
|
||
|
|
2574 -263.571623 0.887E-04 0.393233 0.986E-03 0.004984 0.828E-05 35465.4640
|
||
|
|
2596 -263.571615 0.883E-04 0.393141 0.982E-03 0.004983 0.824E-05 35472.4886
|
||
|
|
2601 -263.571616 0.883E-04 0.393140 0.981E-03 0.004983 0.823E-05 35489.5384
|
||
|
|
2636 -263.571627 0.876E-04 0.393265 0.974E-03 0.004984 0.817E-05 35524.6936
|
||
|
|
2665 -263.571629 0.872E-04 0.393290 0.969E-03 0.004984 0.813E-05 35580.9693
|
||
|
|
2693 -263.571637 0.869E-04 0.393399 0.966E-03 0.004985 0.810E-05 35602.7906
|
||
|
|
2712 -263.571635 0.864E-04 0.393376 0.960E-03 0.004985 0.805E-05 35604.8277
|
||
|
|
2713 -263.571636 0.863E-04 0.393391 0.960E-03 0.004985 0.805E-05 35689.1694
|
||
|
|
2825 -263.571606 0.837E-04 0.393068 0.931E-03 0.004982 0.780E-05 35690.1697
|
||
|
|
2828 -263.571608 0.837E-04 0.393104 0.931E-03 0.004982 0.780E-05 35696.2842
|
||
|
|
2830 -263.571604 0.837E-04 0.393061 0.931E-03 0.004982 0.780E-05 35699.1159
|
||
|
|
2837 -263.571601 0.836E-04 0.393023 0.929E-03 0.004981 0.779E-05 35700.5704
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
4.981154622310692E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.008312 GB ] [ VIRT MEM : 48.869038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 218420.373971 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942958
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.008312 GB ] [ VIRT MEM : 48.869038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 218421.483980 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942958
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9503487756560607
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.52826971
|
||
|
|
# PT2 -0.04333063 0.00008338
|
||
|
|
# rPT2 -0.04311586 0.00008296
|
||
|
|
#
|
||
|
|
# E+PT2 -263.57160034 0.00008338
|
||
|
|
# E+rPT2 -263.57138557 0.00008296
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.226446722096319E-003
|
||
|
|
E = -263.528269706675
|
||
|
|
Variance = 0.393020729147817 +/- 9.273529273363616E-004
|
||
|
|
PT norm = 7.057729537401311E-002 +/- 5.506808253363688E-005
|
||
|
|
PT2 = -4.333063008713141E-002 +/- 8.337669508789278E-005
|
||
|
|
rPT2 = -4.311586330533313E-002 +/- 8.296344135848716E-005
|
||
|
|
E+PT2 = -263.571600336762 +/- 8.337669508789278E-005
|
||
|
|
E+rPT2 = -263.571385569980 +/- 8.296344135848716E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 209.082044170655
|
||
|
|
Ven = -1032.25294344109
|
||
|
|
Vee = 296.305112562755
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.337517001005
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0500 -263.60448177
|
||
|
|
-0.0571 -263.60537793
|
||
|
|
-0.0646 -263.60545360
|
||
|
|
-0.0722 -263.60526284
|
||
|
|
-0.0800 -263.60509441
|
||
|
|
-0.0879 -263.60504493
|
||
|
|
-0.0962 -263.60508830
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3136732
|
||
|
|
* Number of unique beta determinants 3137366
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.540810 GB ] [ VIRT MEM : 68.083080 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 222789.932439 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 83886080
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 133.9679707251489
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5282697066 0.003226 0.131E-02
|
||
|
|
1 -263.5389664111 0.002701 0.134E-03
|
||
|
|
2 -263.5392797238 0.002813 0.145E-04
|
||
|
|
3 -263.5393231708 0.002850 0.218E-05
|