7997 lines
520 KiB
Plaintext
7997 lines
520 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 pyridazine
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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 : pyridazine
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Task server running : tcp://10.131.9.89:41279
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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: 0.000305 s ] [ CPU TIME: 0.028562 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 : 0.016319 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038343 s ] [ CPU TIME: 0.260622 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053326 s ] [ CPU TIME: 2.155336 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 : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055686 s ] [ CPU TIME: 2.456608 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057974 s ] [ CPU TIME: 2.745956 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 : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062102 s ] [ CPU TIME: 3.263637 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062813 s ] [ CPU TIME: 3.356142 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063645 s ] [ CPU TIME: 3.460304 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067872 s ] [ CPU TIME: 3.959611 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071816 s ] [ CPU TIME: 4.439472 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076275 s ] [ CPU TIME: 4.962199 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077507 s ] [ CPU TIME: 5.119032 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081633 s ] [ CPU TIME: 5.635923 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157979 s ] [ CPU TIME: 11.210381 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160730 s ] [ CPU TIME: 11.565270 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175054 s ] [ CPU TIME: 13.386027 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178972 s ] [ CPU TIME: 13.882960 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239701 s ] [ CPU TIME: 21.597401 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0790 Angstrom
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Sorting the map
|
||
|
AO integrals provided:
|
||
|
Size of AO map : 113.952541351318 MB
|
||
|
Number of AO integrals : 9789809
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||
|
cpu time : 343.914059000000 s
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||
|
wall time : 3.21601295471191 s ( x 106.938020413169 )
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||
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|
||
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AO -> MO integrals transformation
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||
|
---------------------------------
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||
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|
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
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|
||
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.. >>>>> [ RES MEM : 0.158562 GB ] [ VIRT MEM : 8.947216 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.279371 s ] [ CPU TIME: 346.710602 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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||
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|
||
|
.. >>>>> [ RES MEM : 1.082508 GB ] [ VIRT MEM : 12.633194 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.410237 s ] [ CPU TIME: 354.929432 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.082508 GB ] [ VIRT MEM : 12.633194 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.413114 s ] [ CPU TIME: 355.299687 s ] <<<<< ..
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|
70.00000 % in 3.90774607658386 s 284.076457977295 MB
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|
Molecular integrals provided:
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|
Size of MO map 283.976036071777 MB
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||
|
Number of MO integrals: 14869395
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||
|
cpu time : 458.234673000000 s
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||
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wall time : 5.23789811134338 s ( x 87.4844571733135 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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||
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|
||
|
.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< ..
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||
|
.. >>>>> [ WALL TIME: 8.514440 s ] [ CPU TIME: 805.214143 s ] <<<<< ..
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|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
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||
|
.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.516144 s ] [ CPU TIME: 805.431107 s ] <<<<< ..
|
||
|
|
||
|
* mo_label Natural
|
||
|
* Number of determinants 1
|
||
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.526882 s ] [ CPU TIME: 806.795373 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.527838 s ] [ CPU TIME: 806.917394 s ] <<<<< ..
|
||
|
|
||
|
* Dimension of the psi arrays 100000
|
||
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 1.109402 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.531485 s ] [ CPU TIME: 807.383160 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 1.110149 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.538030 s ] [ CPU TIME: 808.213502 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 1.110149 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.538752 s ] [ CPU TIME: 808.308828 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.823476 s ] [ CPU TIME: 842.787299 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.824285 s ] [ CPU TIME: 842.874604 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.826554 s ] [ CPU TIME: 843.109074 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8.923149 s ] [ CPU TIME: 855.209728 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.037006 s ] [ CPU TIME: 869.781402 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.061065 s ] [ CPU TIME: 872.837965 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.116871 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.174203 s ] [ CPU TIME: 887.317844 s ] <<<<< ..
|
||
|
|
||
|
Providing the one-electron integrals
|
||
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.175463 s ] [ CPU TIME: 887.478215 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.175707 s ] [ CPU TIME: 887.510582 s ] <<<<< ..
|
||
|
|
||
|
* Nuclear repulsion energy 208.2702932734800
|
||
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.176822 s ] [ CPU TIME: 887.651654 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122128 GB ] [ VIRT MEM : 12.218021 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.228542 s ] [ CPU TIME: 894.221247 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.257214 s ] [ CPU TIME: 897.855641 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.258063 s ] [ CPU TIME: 897.963170 s ] <<<<< ..
|
||
|
|
||
|
Read n_states_diag
|
||
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.258721 s ] [ CPU TIME: 898.049718 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.259547 s ] [ CPU TIME: 898.152749 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.260407 s ] [ CPU TIME: 898.262434 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.261112 s ] [ CPU TIME: 898.353049 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.261778 s ] [ CPU TIME: 898.439654 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.262516 s ] [ CPU TIME: 898.531320 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.263258 s ] [ CPU TIME: 898.625991 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.263991 s ] [ CPU TIME: 898.718923 s ] <<<<< ..
|
||
|
|
||
|
* Target maximum memory (GB) 250
|
||
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158710 GB ] [ VIRT MEM : 12.265076 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.279736 s ] [ CPU TIME: 900.693990 s ] <<<<< ..
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158756 GB ] [ VIRT MEM : 12.265076 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.285782 s ] [ CPU TIME: 901.463352 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.6673935752223
|
||
|
* S^2 of state 1 0.000000000000000
|
||
|
* Saved determinants 1
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.761069 s ] [ CPU TIME: 941.240762 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1
|
||
|
* Number of comb teeth 1
|
||
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.761846 s ] [ CPU TIME: 941.341682 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.762635 s ] [ CPU TIME: 941.441135 s ] <<<<< ..
|
||
|
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.763491 s ] [ CPU TIME: 941.550060 s ] <<<<< ..
|
||
|
|
||
|
* Number of unique beta determinants 1
|
||
|
* Number of unique alpha determinants 1
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.159473 GB ] [ VIRT MEM : 12.268250 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.764158 s ] [ CPU TIME: 941.635591 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1
|
||
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.159698 GB ] [ VIRT MEM : 12.275242 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.765389 s ] [ CPU TIME: 941.792298 s ] <<<<< ..
|
||
|
|
||
|
* Number of core MOs 6
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.6673935752223
|
||
|
* 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 : 2.162449 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 9.807503 s ] [ CPU TIME: 945.288187 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10.069062 s ] [ CPU TIME: 967.834682 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10.069908 s ] [ CPU TIME: 967.835075 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10.074510 s ] [ CPU TIME: 967.835364 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10.096246 s ] [ CPU TIME: 967.835664 s ] <<<<< ..
|
||
|
|
||
|
Overlap of perturbed states:
|
||
|
0.215381135630377
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio -0.4023776851399373E-02
|
||
|
|
||
|
Summary at N_det = 1
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.66739358
|
||
|
# PT2 -0.75205875 0.00000000
|
||
|
# rPT2 -0.61878429 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.41945232 0.00000000
|
||
|
# E+rPT2 -263.28617786 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -262.667393575222
|
||
|
Variance = 2.75867813823498 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.464091731913398 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.752058747603584 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.618784285485488 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.419452322826 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.286177860708 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.162907 GB ] [ VIRT MEM : 12.278736 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10.570376 s ] [ CPU TIME: 968.311408 s ] <<<<< ..
|
||
|
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
Ven : Electron-Nucleus potential energy
|
||
|
Vee : Electron-Electron potential energy
|
||
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
T : Electronic kinetic energy
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.24512536984
|
||
|
Vee = 296.725920018941
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.581518502201
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.172520 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11.060152 s ] [ CPU TIME: 1023.870817 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11.065732 s ] [ CPU TIME: 1024.575672 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11.165148 s ] [ CPU TIME: 1037.191638 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11.415220 s ] [ CPU TIME: 1068.930548 s ] <<<<< ..
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.173294 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11.439689 s ] [ CPU TIME: 1072.040693 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.7018004049569
|
||
|
* S^2 of state 1 0.000000000000000
|
||
|
* Saved determinants 5
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.173424 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12.024349 s ] [ CPU TIME: 1132.737630 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 : 2.173424 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12.024741 s ] [ CPU TIME: 1132.790529 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.7018004049569
|
||
|
* Estimated memory/thread (Gb) 0.7450580596923828E-06
|
||
|
Overlap of perturbed states:
|
||
|
0.200083744766139
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5133560697305395E-01
|
||
|
|
||
|
Summary at N_det = 5
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.70180040
|
||
|
# PT2 -0.70804848 0.00000000
|
||
|
# rPT2 -0.58999923 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.40984889 0.00000000
|
||
|
# E+rPT2 -263.29179963 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -262.701800404957
|
||
|
Variance = 2.64099735996848 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.447307215195707 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.708048483737639 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.589999228658511 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.409848888695 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.291799633615 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.28740714838
|
||
|
Vee = 296.672970646799
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.642342823144
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6188 -263.40702753
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.181293 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13.027470 s ] [ CPU TIME: 1212.536589 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.7363039287497
|
||
|
* S^2 of state 1 0.000000000000000
|
||
|
* Saved determinants 10
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.181374 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15.313335 s ] [ CPU TIME: 1352.647299 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 : 2.181374 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15.314619 s ] [ CPU TIME: 1352.759008 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.7363039287497
|
||
|
* Estimated memory/thread (Gb) 0.1490116119384766E-05
|
||
|
Overlap of perturbed states:
|
||
|
0.186411297032674
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1055335031434276
|
||
|
|
||
|
Summary at N_det = 10
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.73630393
|
||
|
# PT2 -0.66799991 0.00000000
|
||
|
# rPT2 -0.56304244 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.40430383 0.00000000
|
||
|
# E+rPT2 -263.29934636 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 10
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -262.736303928750
|
||
|
Variance = 2.53119972521760 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.431753745823559 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.667999905795649 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.563042435170990 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.404303834545 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.299346363921 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.33557368755
|
||
|
Vee = 296.628464299397
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.700512185919
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5900 -263.45697377
|
||
|
-0.6188 -263.43169427
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.182137 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 16.799983 s ] [ CPU TIME: 1467.237104 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.7693658517099
|
||
|
* S^2 of state 1 0.1041380574582016E-01
|
||
|
* Saved determinants 20
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.182209 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 17.562501 s ] [ CPU TIME: 1539.470290 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 14
|
||
|
* Number of unique alpha determinants 14
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.182209 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 17.563436 s ] [ CPU TIME: 1539.601213 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.7693658517099
|
||
|
* Estimated memory/thread (Gb) 0.2980232238769531E-05
|
||
|
Overlap of perturbed states:
|
||
|
0.171558912539025
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1553781806931344
|
||
|
|
||
|
Summary at N_det = 20
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.76936585
|
||
|
# PT2 -0.63361628 0.00000000
|
||
|
# rPT2 -0.54083177 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.40298213 0.00000000
|
||
|
# E+rPT2 -263.31019762 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 20
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.041380574582016E-002
|
||
|
E = -262.769365851710
|
||
|
Variance = 2.46538486096728 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.414196707542473 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.633616277910046 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.540831767936330 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.402982129620 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.310197619646 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.37400306978
|
||
|
Vee = 296.589255716571
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.745088228022
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5630 -263.57442668
|
||
|
-0.5900 -263.50985341
|
||
|
-0.6188 -263.47127710
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.185753 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 18.899485 s ] [ CPU TIME: 1639.217760 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.8063684169256
|
||
|
* S^2 of state 1 0.1008500512855484E-01
|
||
|
* Saved determinants 40
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.185795 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19.446514 s ] [ CPU TIME: 1700.969959 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 34
|
||
|
* Number of unique alpha determinants 34
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.185795 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19.447381 s ] [ CPU TIME: 1701.082925 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.8063684169256
|
||
|
* Estimated memory/thread (Gb) 0.5960464477539062E-05
|
||
|
Overlap of perturbed states:
|
||
|
0.159723744560133
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.2096533850781475
|
||
|
|
||
|
Summary at N_det = 40
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.80636842
|
||
|
# PT2 -0.59674243 0.00000000
|
||
|
# rPT2 -0.51455567 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.40311084 0.00000000
|
||
|
# E+rPT2 -263.32092409 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 40
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.008500512855484E-002
|
||
|
E = -262.806368416926
|
||
|
Variance = 2.35508760616284 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.399654531514573 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.596742426621560 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.514555668469043 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.403110843547 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.320924085395 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.32479016836
|
||
|
Vee = 296.492853975456
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.755274502497
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5408 -263.53097671
|
||
|
-0.5630 -263.54963547
|
||
|
-0.5900 -263.52311370
|
||
|
-0.6188 -263.49326568
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.189484 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20.450095 s ] [ CPU TIME: 1785.532100 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.8454590895454
|
||
|
* S^2 of state 1 0.1010319694589088E-02
|
||
|
* Saved determinants 80
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.189850 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 21.137157 s ] [ CPU TIME: 1864.018876 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 48
|
||
|
* Number of unique alpha determinants 48
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.189861 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 21.137630 s ] [ CPU TIME: 1864.081108 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 80
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.8454590895454
|
||
|
* Estimated memory/thread (Gb) 0.1192092895507812E-04
|
||
|
Overlap of perturbed states:
|
||
|
0.144975225609321
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.2665435763197477
|
||
|
|
||
|
Summary at N_det = 80
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.84545909
|
||
|
# PT2 -0.55321149 0.00000000
|
||
|
# rPT2 -0.48316459 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.39867057 0.00000000
|
||
|
# E+rPT2 -263.32862368 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 80
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.010319694589088E-003
|
||
|
E = -262.845459089545
|
||
|
Variance = 2.23920127524356 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.380756123534897 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.553211485067489 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.483164589673184 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.398670574613 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.328623679219 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.33833324971
|
||
|
Vee = 296.428884964463
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.793695922222
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5146 -263.44713414
|
||
|
-0.5408 -263.48256092
|
||
|
-0.5630 -263.50726219
|
||
|
-0.5900 -263.50459969
|
||
|
-0.6188 -263.49020958
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 22.264648 s ] [ CPU TIME: 1982.637257 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.8860843192207
|
||
|
* S^2 of state 1 0.7157484895724856E-02
|
||
|
* Saved determinants 160
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 22.770314 s ] [ CPU TIME: 2034.993805 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 87
|
||
|
* Number of unique alpha determinants 87
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 22.770823 s ] [ CPU TIME: 2035.060752 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 160
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.8860843192207
|
||
|
* Estimated memory/thread (Gb) 0.2384185791015625E-04
|
||
|
Overlap of perturbed states:
|
||
|
0.131786387888019
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.3229574830667239
|
||
|
|
||
|
Summary at N_det = 160
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.88608432
|
||
|
# PT2 -0.51299436 0.00000000
|
||
|
# rPT2 -0.45326076 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.39907867 0.00000000
|
||
|
# E+rPT2 -263.33934508 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 160
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 7.157484895724856E-003
|
||
|
E = -262.886084319221
|
||
|
Variance = 2.12336498180748 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.363023949468929 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.512994355270286 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.453260757294991 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.399078674491 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.339345076516 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.35642609189
|
||
|
Vee = 296.374428818614
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.825619680575
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4832 -263.50185230
|
||
|
-0.5146 -263.47476431
|
||
|
-0.5408 -263.48542566
|
||
|
-0.5630 -263.49979775
|
||
|
-0.5900 -263.49987629
|
||
|
-0.6188 -263.49096537
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.198208 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 24.502481 s ] [ CPU TIME: 2217.588890 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.9364055568712
|
||
|
* S^2 of state 1 0.2059184861855191E-01
|
||
|
* Saved determinants 320
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.198273 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 24.822010 s ] [ CPU TIME: 2258.017243 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 130
|
||
|
* Number of unique alpha determinants 130
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.198273 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 24.822724 s ] [ CPU TIME: 2258.113566 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 320
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.9364055568712
|
||
|
* Estimated memory/thread (Gb) 0.4768371582031250E-04
|
||
|
Overlap of perturbed states:
|
||
|
0.115338571932975
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.3913123728712682
|
||
|
|
||
|
Summary at N_det = 320
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.93640556
|
||
|
# PT2 -0.46240993 0.00000000
|
||
|
# rPT2 -0.41459154 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.39881549 0.00000000
|
||
|
# E+rPT2 -263.35099709 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 320
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.059184861855191E-002
|
||
|
E = -262.936405556871
|
||
|
Variance = 1.98014283442260 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.339615329355103 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.462409931684598 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.414591535988218 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.398815488556 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.350997092859 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.37542750698
|
||
|
Vee = 296.301315626975
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.867413049657
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4533 -263.47592403
|
||
|
-0.4832 -263.48605099
|
||
|
-0.5146 -263.47776011
|
||
|
-0.5408 -263.48311643
|
||
|
-0.5630 -263.49250799
|
||
|
-0.5900 -263.49399131
|
||
|
-0.6188 -263.48894237
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.213676 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 27.186495 s ] [ CPU TIME: 2539.302766 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -262.9952798783051
|
||
|
* S^2 of state 1 0.2097974103571753E-01
|
||
|
* Saved determinants 640
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.213779 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 28.231284 s ] [ CPU TIME: 2609.313761 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 226
|
||
|
* Number of unique alpha determinants 227
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.213779 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 28.232031 s ] [ CPU TIME: 2609.412556 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 640
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -262.9952798783051
|
||
|
* Estimated memory/thread (Gb) 0.9536743164062500E-04
|
||
|
Overlap of perturbed states:
|
||
|
9.777280136923071E-002
|
||
|
-------
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.4676116738657961
|
||
|
|
||
|
Summary at N_det = 640
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -262.99527988
|
||
|
# PT2 -0.40670712 0.00000000
|
||
|
# rPT2 -0.37048388 0.00000000
|
||
|
#
|
||
|
# E+PT2 -263.40198700 0.00000000
|
||
|
# E+rPT2 -263.36576375 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 640
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.097974103571753E-002
|
||
|
E = -262.995279878305
|
||
|
Variance = 1.81703120915990 +/- 0.000000000000000E+000
|
||
|
PT norm = 0.312686426582976 +/- 0.000000000000000E+000
|
||
|
PT2 = -0.406707122563701 +/- 0.000000000000000E+000
|
||
|
rPT2 = -0.370483876132132 +/- 0.000000000000000E+000
|
||
|
E+PT2 = -263.401987000869 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -263.365763754437 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.38515707348
|
||
|
Vee = 296.217731565839
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.901852355854
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4146 -263.48979686
|
||
|
-0.4533 -263.48392619
|
||
|
-0.4832 -263.48662667
|
||
|
-0.5146 -263.48187018
|
||
|
-0.5408 -263.48426382
|
||
|
-0.5630 -263.49006089
|
||
|
-0.5900 -263.49143191
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 365
|
||
|
* Number of unique beta determinants 366
|
||
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217335 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.957237 s ] [ CPU TIME: 3007.845554 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.958218 s ] [ CPU TIME: 3007.974027 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.959103 s ] [ CPU TIME: 3008.086856 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.963545 s ] [ CPU TIME: 3008.651180 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.967690 s ] [ CPU TIME: 3009.178370 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.967965 s ] [ CPU TIME: 3009.210797 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) 0.3857579082250595E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -262.9952798783 0.020980 0.161E-01
|
||
|
1 -263.0586687238 0.019974 0.270E-03
|
||
|
2 -263.0596924275 0.019598 0.156E-04
|
||
|
3 -263.0597612574 0.019389 0.961E-06
|
||
|
4 -263.0597652957 0.019352 0.631E-07
|
||
|
5 -263.0597655600 0.019354 0.260E-08
|
||
|
6 -263.0597655710 0.019353 0.100E-09
|
||
|
7 -263.0597655714 0.019352 0.365E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217758 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.983410 s ] [ CPU TIME: 3011.187546 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217758 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 31.983668 s ] [ CPU TIME: 3011.221608 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.0597655713834
|
||
|
* S^2 of state 1 0.1935217733496283E-01
|
||
|
* Saved determinants 1280
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 32.816425 s ] [ CPU TIME: 3094.705247 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
* Number of comb teeth 51
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 32.823048 s ] [ CPU TIME: 3095.548766 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1280
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -263.0597655713834
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 32.825026 s ] [ CPU TIME: 3095.800920 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
* Number of comb teeth 51
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 32.831093 s ] [ CPU TIME: 3096.576614 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) 0.3493644148111343E-01
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.408511 0.481E-03 1.631630 0.453E-03 0.080853 0.138E-03 1.7074
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
8.082950028676936E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.232689 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.073044 s ] [ CPU TIME: 3369.908258 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
* Number of comb teeth 51
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.232738 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.079856 s ] [ CPU TIME: 3370.788377 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1280
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5472547844286330
|
||
|
|
||
|
Summary at N_det = 1280
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.05976557
|
||
|
# PT2 -0.34863096 0.00016853
|
||
|
# rPT2 -0.32255870 0.00015592
|
||
|
#
|
||
|
# E+PT2 -263.40839653 0.00016853
|
||
|
# E+rPT2 -263.38232428 0.00015592
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1280
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.935217733496283E-002
|
||
|
E = -263.059765571383
|
||
|
Variance = 1.63102663199118 +/- 3.819963963310887E-004
|
||
|
PT norm = 0.284305294158884 +/- 8.367421345435819E-005
|
||
|
PT2 = -0.348630962928000 +/- 1.685259871217603E-004
|
||
|
rPT2 = -0.322558704065257 +/- 1.559228232362703E-004
|
||
|
E+PT2 = -263.408396534311 +/- 1.685259871217603E-004
|
||
|
E+rPT2 = -263.382324275449 +/- 1.559228232362703E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.39590270624
|
||
|
Vee = 296.131647959116
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.934195902259
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3705 -263.49378429
|
||
|
-0.4146 -263.49206548
|
||
|
-0.4533 -263.48833971
|
||
|
-0.4832 -263.48887260
|
||
|
-0.5146 -263.48557577
|
||
|
-0.5408 -263.48649511
|
||
|
-0.5630 -263.49001727
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 636
|
||
|
* Number of unique beta determinants 637
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.232933 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.354035 s ] [ CPU TIME: 3405.673652 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) 0.7072947919368744E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.0597655714 0.019352 0.166E-01
|
||
|
1 -263.1227424922 0.018260 0.326E-03
|
||
|
2 -263.1239116702 0.018791 0.219E-04
|
||
|
3 -263.1239967244 0.018981 0.149E-05
|
||
|
4 -263.1240025208 0.019006 0.907E-07
|
||
|
5 -263.1240028948 0.019007 0.662E-08
|
||
|
6 -263.1240029208 0.019006 0.497E-09
|
||
|
7 -263.1240029228 0.019005 0.372E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234364 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.376294 s ] [ CPU TIME: 3408.524549 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234364 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.376546 s ] [ CPU TIME: 3408.560989 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.1240029228194
|
||
|
* S^2 of state 1 0.1900545852359565E-01
|
||
|
* Saved determinants 2560
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234482 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.847340 s ] [ CPU TIME: 3467.488227 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
* Number of comb teeth 68
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234482 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.852802 s ] [ CPU TIME: 3468.184378 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2560
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -263.1240029228194
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234543 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.854826 s ] [ CPU TIME: 3468.444301 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
* Number of comb teeth 68
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.234543 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 35.859355 s ] [ CPU TIME: 3469.022103 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 -263.418815 0.144E-03 1.467018 0.253E-02 0.064764 0.169E-04 3.0804
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
6.479696798193399E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.283512 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39.501786 s ] [ CPU TIME: 3919.442145 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
* Number of comb teeth 68
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.283512 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39.506309 s ] [ CPU TIME: 3920.021590 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2560
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.6211356299256648
|
||
|
|
||
|
Summary at N_det = 2560
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.12400292
|
||
|
# PT2 -0.29494689 0.00014430
|
||
|
# rPT2 -0.27699824 0.00013552
|
||
|
#
|
||
|
# E+PT2 -263.41894981 0.00014430
|
||
|
# E+rPT2 -263.40100117 0.00013552
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2560
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.900545852359565E-002
|
||
|
E = -263.124002922819
|
||
|
Variance = 1.46707377697648 +/- 1.431584931071496E-003
|
||
|
PT norm = 0.254552485711560 +/- 3.309896226619495E-005
|
||
|
PT2 = -0.294946888878770 +/- 1.442989329924422E-004
|
||
|
rPT2 = -0.276998242620629 +/- 1.355177910263269E-004
|
||
|
E+PT2 = -263.418949811698 +/- 1.442989329924422E-004
|
||
|
E+rPT2 = -263.401001165440 +/- 1.355177910263269E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.40551303992
|
||
|
Vee = 296.045658750398
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.965558093228
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3226 -263.51455282
|
||
|
-0.3705 -263.50482075
|
||
|
-0.4146 -263.50019297
|
||
|
-0.4533 -263.49594662
|
||
|
-0.4832 -263.49490187
|
||
|
-0.5146 -263.49179782
|
||
|
-0.5408 -263.49160324
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1119
|
||
|
* Number of unique beta determinants 1119
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.284199 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39.784867 s ] [ CPU TIME: 3955.397845 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) 0.1318874955177307E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.1240029228 0.019005 0.160E-01
|
||
|
1 -263.1884120581 0.016687 0.362E-03
|
||
|
2 -263.1898245593 0.016526 0.292E-04
|
||
|
3 -263.1899095199 0.016360 0.152E-05
|
||
|
4 -263.1899155277 0.016330 0.127E-06
|
||
|
5 -263.1899159905 0.016324 0.999E-08
|
||
|
6 -263.1899160268 0.016324 0.994E-09
|
||
|
7 -263.1899160304 0.016325 0.876E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288059 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39.826185 s ] [ CPU TIME: 3960.687676 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288059 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39.826448 s ] [ CPU TIME: 3960.724669 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.1899160303593
|
||
|
* S^2 of state 1 0.1632464888843355E-01
|
||
|
* Saved determinants 5120
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288090 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 40.463442 s ] [ CPU TIME: 4030.140681 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
* Number of comb teeth 84
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288090 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 40.467764 s ] [ CPU TIME: 4030.693169 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5120
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -263.1899160303593
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288212 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 40.470308 s ] [ CPU TIME: 4031.018383 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
* Number of comb teeth 84
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.288212 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 40.473198 s ] [ CPU TIME: 4031.387485 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) 0.1085983231663704
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.433455 0.823E-03 1.297819 0.882E-02 0.050312 0.622E-04 5.5872
|
||
|
27 -263.433427 0.138E-03 1.300230 0.124E-02 0.050253 0.177E-04 6.7389
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
5.025393422188757E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.391163 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 47.802701 s ] [ CPU TIME: 4966.397230 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
* Number of comb teeth 84
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.391163 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 47.806268 s ] [ CPU TIME: 4966.855466 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5120
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.6916111778234965
|
||
|
|
||
|
Summary at N_det = 5120
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.18991603
|
||
|
# PT2 -0.24353975 0.00012919
|
||
|
# rPT2 -0.23188654 0.00012301
|
||
|
#
|
||
|
# E+PT2 -263.43345578 0.00012919
|
||
|
# E+rPT2 -263.42180257 0.00012301
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5120
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.632464888843355E-002
|
||
|
E = -263.189916030359
|
||
|
Variance = 1.30064837179712 +/- 1.212910969945746E-003
|
||
|
PT norm = 0.224173892819587 +/- 3.827110633952641E-005
|
||
|
PT2 = -0.243539746097177 +/- 1.291947467496415E-004
|
||
|
rPT2 = -0.231886535400232 +/- 1.230128662601577E-004
|
||
|
E+PT2 = -263.433455776456 +/- 1.291947467496415E-004
|
||
|
E+rPT2 = -263.421802565759 +/- 1.230128662601577E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.42515936670
|
||
|
Vee = 295.966876343621
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 262.998073719240
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2770 -263.52872746
|
||
|
-0.3226 -263.52236666
|
||
|
-0.3705 -263.51427374
|
||
|
-0.4146 -263.50894735
|
||
|
-0.4533 -263.50442844
|
||
|
-0.4832 -263.50244250
|
||
|
-0.5146 -263.49931927
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 2022
|
||
|
* Number of unique beta determinants 2022
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.391747 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 48.332126 s ] [ CPU TIME: 5033.654772 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) 0.2510016784071922E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.1899160304 0.016325 0.144E-01
|
||
|
1 -263.2488891851 0.012665 0.350E-03
|
||
|
2 -263.2502445658 0.013095 0.283E-04
|
||
|
3 -263.2503331335 0.013089 0.272E-05
|
||
|
4 -263.2503428865 0.013089 0.272E-06
|
||
|
5 -263.2503439999 0.013097 0.273E-07
|
||
|
6 -263.2503441047 0.013100 0.262E-08
|
||
|
7 -263.2503441145 0.013100 0.250E-09
|
||
|
8 -263.2503441155 0.013100 0.269E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.401085 GB ] [ VIRT MEM : 13.595181 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 48.421892 s ] [ CPU TIME: 5045.131328 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.398064 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 48.422750 s ] [ CPU TIME: 5045.245366 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.2503441155169
|
||
|
* S^2 of state 1 0.1309999948124601E-01
|
||
|
* Saved determinants 10240
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.398380 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 49.093650 s ] [ CPU TIME: 5127.098749 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
* Number of comb teeth 99
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.398380 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 49.097747 s ] [ CPU TIME: 5127.622357 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* pt2_n_tasks_max 2
|
||
|
* PT2 Energy denominator -263.2503441155169
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.400188 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 49.103023 s ] [ CPU TIME: 5128.297501 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
* Number of comb teeth 99
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.400188 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 49.104330 s ] [ CPU TIME: 5128.465921 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 10573
|
||
|
* Number of fragmented tasks 333
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 0.2068796187639236
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.448963 0.845E-03 1.156440 0.577E-02 0.037686 0.125E-03 5.4787
|
||
|
14 -263.449071 0.218E-03 1.159098 0.217E-02 0.037668 0.254E-04 6.9385
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
3.766345956308877E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.618710 GB ] [ VIRT MEM : 13.804630 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 56.835800 s ] [ CPU TIME: 6114.493578 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
* Number of comb teeth 99
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.618710 GB ] [ VIRT MEM : 13.804630 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 56.837244 s ] [ CPU TIME: 6114.679937 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* pt2_n_tasks_max 2
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7518888189381985
|
||
|
|
||
|
Summary at N_det = 10240
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.25034412
|
||
|
# PT2 -0.19876024 0.00021800
|
||
|
# rPT2 -0.19154596 0.00021009
|
||
|
#
|
||
|
# E+PT2 -263.44910436 0.00021800
|
||
|
# E+rPT2 -263.44189007 0.00021009
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 10240
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.309999948124601E-002
|
||
|
E = -263.250344115517
|
||
|
Variance = 1.15986862711132 +/- 2.117040809984232E-003
|
||
|
PT norm = 0.194070759165539 +/- 6.333213118235680E-005
|
||
|
PT2 = -0.198760240187108 +/- 2.180039825051202E-004
|
||
|
rPT2 = -0.191545956789108 +/- 2.100912203238914E-004
|
||
|
E+PT2 = -263.449104355704 +/- 2.180039825051202E-004
|
||
|
E+rPT2 = -263.441890072306 +/- 2.100912203238914E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.46558110187
|
||
|
Vee = 295.913261378795
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.031682334078
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2319 -263.53726998
|
||
|
-0.2770 -263.53320356
|
||
|
-0.3226 -263.52807505
|
||
|
-0.3705 -263.52144528
|
||
|
-0.4146 -263.51635392
|
||
|
-0.4533 -263.51197901
|
||
|
-0.4832 -263.50959909
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 4043
|
||
|
* Number of unique beta determinants 4043
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.620651 GB ] [ VIRT MEM : 13.800720 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 56.960254 s ] [ CPU TIME: 6130.331673 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) 0.5005152523517609E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.2503441155 0.013100 0.114E-01
|
||
|
1 -263.2997633007 0.009355 0.304E-03
|
||
|
2 -263.3009219698 0.009661 0.403E-04
|
||
|
3 -263.3010166331 0.009703 0.367E-05
|
||
|
4 -263.3010300457 0.009733 0.363E-06
|
||
|
5 -263.3010316432 0.009747 0.475E-07
|
||
|
6 -263.3010318450 0.009750 0.596E-08
|
||
|
7 -263.3010318709 0.009750 0.678E-09
|
||
|
8 -263.3010318737 0.009750 0.757E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.636734 GB ] [ VIRT MEM : 13.827106 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.155001 s ] [ CPU TIME: 6155.253717 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.633682 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.155854 s ] [ CPU TIME: 6155.369312 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.3010318737356
|
||
|
* S^2 of state 1 0.9750405224273218E-02
|
||
|
* Saved determinants 20480
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.634903 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.941512 s ] [ CPU TIME: 6236.186861 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.634953 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.948202 s ] [ CPU TIME: 6237.043871 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* pt2_n_tasks_max 3
|
||
|
* PT2 Energy denominator -263.3010318737356
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.636246 GB ] [ VIRT MEM : 13.822037 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.953444 s ] [ CPU TIME: 6237.714759 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.632645 GB ] [ VIRT MEM : 13.818302 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 57.955114 s ] [ CPU TIME: 6237.927465 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* pt2_n_tasks_max 3
|
||
|
* Number of tasks 21208
|
||
|
* Number of fragmented tasks 364
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 0.4033750280737877
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.463190 0.142E-02 1.029546 0.114E-01 0.028103 0.180E-03 7.5538
|
||
|
14 -263.463893 0.375E-03 1.035911 0.287E-02 0.028184 0.521E-04 8.6398
|
||
|
19 -263.463823 0.330E-03 1.034988 0.250E-02 0.028181 0.478E-04 10.0743
|
||
|
23 -263.463919 0.261E-03 1.036395 0.224E-02 0.028183 0.326E-04 11.1210
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
2.817827018723225E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.991310 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 70.250817 s ] [ CPU TIME: 7806.793326 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.991310 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 70.252348 s ] [ CPU TIME: 7806.992388 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* pt2_n_tasks_max 3
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7993744188495722
|
||
|
|
||
|
Summary at N_det = 20480
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.30103187
|
||
|
# PT2 -0.16287066 0.00022486
|
||
|
# rPT2 -0.15840703 0.00021870
|
||
|
#
|
||
|
# E+PT2 -263.46390254 0.00022486
|
||
|
# E+rPT2 -263.45943890 0.00021870
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 20480
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 9.750405224273218E-003
|
||
|
E = -263.301031873736
|
||
|
Variance = 1.03647425846882 +/- 2.019452886988193E-003
|
||
|
PT norm = 0.167863844192942 +/- 8.546875254520591E-005
|
||
|
PT2 = -0.162870664396576 +/- 2.248635942331036E-004
|
||
|
rPT2 = -0.158407028352114 +/- 2.187009789578181E-004
|
||
|
E+PT2 = -263.463902538132 +/- 2.248635942331036E-004
|
||
|
E+rPT2 = -263.459438902088 +/- 2.187009789578181E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.48257680952
|
||
|
Vee = 295.860063771315
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.051187890987
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1915 -263.54332387
|
||
|
-0.2319 -263.54028475
|
||
|
-0.2770 -263.53673373
|
||
|
-0.3226 -263.53240959
|
||
|
-0.3705 -263.52685787
|
||
|
-0.4146 -263.52223031
|
||
|
-0.4533 -263.51817143
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 7682
|
||
|
* Number of unique beta determinants 7682
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.994141 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 70.502466 s ] [ CPU TIME: 7838.821590 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) 0.9783891960978508E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.3010318737 0.009750 0.816E-02
|
||
|
1 -263.3383005341 0.006349 0.279E-03
|
||
|
2 -263.3392119450 0.006508 0.509E-04
|
||
|
3 -263.3393028478 0.006500 0.331E-05
|
||
|
4 -263.3393150291 0.006495 0.362E-06
|
||
|
5 -263.3393165328 0.006496 0.469E-07
|
||
|
6 -263.3393167305 0.006496 0.815E-08
|
||
|
7 -263.3393167667 0.006496 0.141E-08
|
||
|
8 -263.3393167725 0.006496 0.194E-09
|
||
|
9 -263.3393167734 0.006496 0.248E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.027008 GB ] [ VIRT MEM : 14.213623 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.081162 s ] [ CPU TIME: 7912.862252 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.006886 GB ] [ VIRT MEM : 14.181389 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.084188 s ] [ CPU TIME: 7913.253223 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.3393167733677
|
||
|
* S^2 of state 1 0.6496490269834071E-02
|
||
|
* Saved determinants 40960
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.986759 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.824524 s ] [ CPU TIME: 7990.822403 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.987930 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.834119 s ] [ CPU TIME: 7992.051135 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* pt2_n_tasks_max 5
|
||
|
* PT2 Energy denominator -263.3393167733677
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.991032 GB ] [ VIRT MEM : 14.164516 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.841959 s ] [ CPU TIME: 7993.053017 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 2.987297 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 71.843781 s ] [ CPU TIME: 7993.290967 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 47821
|
||
|
* Number of fragmented tasks 5751
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 0.7963657870888710
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.476427 0.199E-02 0.941619 0.131E-01 0.021689 0.324E-03 8.6264
|
||
|
12 -263.476884 0.602E-03 0.942395 0.524E-02 0.021804 0.796E-04 10.1684
|
||
|
14 -263.476709 0.614E-03 0.941814 0.508E-02 0.021767 0.838E-04 11.1840
|
||
|
18 -263.476835 0.525E-03 0.942853 0.425E-02 0.021779 0.732E-04 12.4219
|
||
|
20 -263.476896 0.460E-03 0.943668 0.384E-02 0.021783 0.622E-04 13.9326
|
||
|
24 -263.476886 0.384E-03 0.942623 0.318E-02 0.021797 0.532E-04 15.4947
|
||
|
28 -263.476657 0.369E-03 0.941887 0.289E-02 0.021749 0.546E-04 16.9635
|
||
|
30 -263.476665 0.342E-03 0.942427 0.277E-02 0.021742 0.488E-04 18.1185
|
||
|
33 -263.476507 0.301E-03 0.941301 0.245E-02 0.021718 0.425E-04 19.5675
|
||
|
36 -263.476690 0.292E-03 0.943042 0.244E-02 0.021738 0.395E-04 20.5873
|
||
|
40 -263.476875 0.269E-03 0.944728 0.232E-02 0.021758 0.353E-04 21.6219
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
2.175660106780732E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.600834 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 94.527858 s ] [ CPU TIME: 10887.226556 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.600834 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 94.529798 s ] [ CPU TIME: 10887.477113 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* pt2_n_tasks_max 5
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8325857314238286
|
||
|
|
||
|
Summary at N_det = 40960
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.33931677
|
||
|
# PT2 -0.13753866 0.00026334
|
||
|
# rPT2 -0.13461000 0.00025774
|
||
|
#
|
||
|
# E+PT2 -263.47685543 0.00026334
|
||
|
# E+rPT2 -263.47392677 0.00025774
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 40960
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 6.496490269834071E-003
|
||
|
E = -263.339316773368
|
||
|
Variance = 0.944539718800352 +/- 2.266903614945182E-003
|
||
|
PT norm = 0.147501190055563 +/- 1.167160056053228E-004
|
||
|
PT2 = -0.137538655563510 +/- 2.633435669963094E-004
|
||
|
rPT2 = -0.134609999504552 +/- 2.577361053709826E-004
|
||
|
E+PT2 = -263.476855428931 +/- 2.633435669963094E-004
|
||
|
E+rPT2 = -263.473926772872 +/- 2.577361053709826E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.48798058729
|
||
|
Vee = 295.809219942643
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.069150597802
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1584 -263.55587870
|
||
|
-0.1915 -263.54896553
|
||
|
-0.2319 -263.54467164
|
||
|
-0.2770 -263.54081184
|
||
|
-0.3226 -263.53668634
|
||
|
-0.3705 -263.53168594
|
||
|
-0.4146 -263.52737933
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 14628
|
||
|
* Number of unique beta determinants 14628
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.606373 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 94.926724 s ] [ CPU TIME: 10938.049728 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) 0.1916710622608662
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.3393167734 0.006496 0.555E-02
|
||
|
1 -263.3667621558 0.004530 0.279E-03
|
||
|
2 -263.3675154501 0.004670 0.547E-04
|
||
|
3 -263.3676084825 0.004681 0.318E-05
|
||
|
4 -263.3676207676 0.004678 0.364E-06
|
||
|
5 -263.3676224054 0.004679 0.476E-07
|
||
|
6 -263.3676226218 0.004681 0.796E-08
|
||
|
7 -263.3676226606 0.004681 0.164E-08
|
||
|
8 -263.3676226683 0.004682 0.311E-09
|
||
|
9 -263.3676226696 0.004682 0.462E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.699013 GB ] [ VIRT MEM : 14.868961 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 96.422930 s ] [ CPU TIME: 11128.888822 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.658707 GB ] [ VIRT MEM : 14.804501 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 96.428527 s ] [ CPU TIME: 11129.611484 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.3676226696479
|
||
|
* S^2 of state 1 0.4681829759427123E-02
|
||
|
* Saved determinants 81920
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.622673 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 97.858203 s ] [ CPU TIME: 11221.951260 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.623020 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 97.878000 s ] [ CPU TIME: 11224.484904 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* pt2_n_tasks_max 9
|
||
|
* PT2 Energy denominator -263.3676226696479
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.638123 GB ] [ VIRT MEM : 14.775051 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 97.894120 s ] [ CPU TIME: 11226.548821 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.638123 GB ] [ VIRT MEM : 14.775051 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 97.895600 s ] [ CPU TIME: 11226.741080 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* pt2_n_tasks_max 9
|
||
|
* Number of tasks 98562
|
||
|
* Number of fragmented tasks 7151
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 1.582347305119038
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.488053 0.166E-02 0.875967 0.158E-01 0.017671 0.195E-03 9.1022
|
||
|
5 -263.487776 0.916E-03 0.875051 0.873E-02 0.017610 0.134E-03 10.9577
|
||
|
6 -263.487398 0.889E-03 0.872251 0.856E-02 0.017561 0.120E-03 12.1856
|
||
|
7 -263.487151 0.743E-03 0.870624 0.710E-02 0.017521 0.104E-03 13.4230
|
||
|
8 -263.487106 0.641E-03 0.869141 0.630E-02 0.017536 0.909E-04 14.9000
|
||
|
9 -263.487317 0.527E-03 0.870968 0.504E-02 0.017557 0.710E-04 16.0400
|
||
|
11 -263.487217 0.506E-03 0.869454 0.477E-02 0.017555 0.636E-04 17.0882
|
||
|
12 -263.487315 0.463E-03 0.870483 0.435E-02 0.017564 0.640E-04 18.3569
|
||
|
14 -263.487127 0.460E-03 0.869246 0.455E-02 0.017535 0.590E-04 19.7125
|
||
|
17 -263.487227 0.400E-03 0.871230 0.388E-02 0.017527 0.552E-04 21.3345
|
||
|
19 -263.487279 0.411E-03 0.870769 0.438E-02 0.017551 0.450E-04 23.2182
|
||
|
20 -263.487467 0.434E-03 0.871923 0.431E-02 0.017582 0.531E-04 24.4421
|
||
|
23 -263.487593 0.496E-03 0.872600 0.492E-02 0.017606 0.554E-04 25.8668
|
||
|
25 -263.487729 0.447E-03 0.874328 0.439E-02 0.017615 0.503E-04 27.3679
|
||
|
27 -263.487545 0.433E-03 0.872765 0.422E-02 0.017592 0.491E-04 28.4296
|
||
|
28 -263.487462 0.425E-03 0.871924 0.415E-02 0.017584 0.480E-04 29.6791
|
||
|
30 -263.487387 0.360E-03 0.871550 0.370E-02 0.017570 0.375E-04 31.4148
|
||
|
32 -263.487304 0.378E-03 0.870753 0.385E-02 0.017562 0.408E-04 32.8751
|
||
|
34 -263.487220 0.360E-03 0.869745 0.369E-02 0.017556 0.385E-04 34.0751
|
||
|
36 -263.487254 0.334E-03 0.870344 0.347E-02 0.017555 0.348E-04 35.2118
|
||
|
39 -263.487327 0.312E-03 0.871069 0.309E-02 0.017563 0.344E-04 36.4361
|
||
|
41 -263.487431 0.295E-03 0.872024 0.293E-02 0.017574 0.321E-04 37.6901
|
||
|
42 -263.487458 0.289E-03 0.872235 0.287E-02 0.017578 0.316E-04 38.7176
|
||
|
44 -263.487517 0.279E-03 0.872965 0.275E-02 0.017582 0.308E-04 39.8115
|
||
|
47 -263.487532 0.274E-03 0.873043 0.265E-02 0.017585 0.310E-04 41.1482
|
||
|
50 -263.487454 0.220E-03 0.872210 0.232E-02 0.017578 0.229E-04 42.5560
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
1.757680650166089E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.059799 GB ] [ VIRT MEM : 16.236675 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 141.753265 s ] [ CPU TIME: 16825.222880 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.059799 GB ] [ VIRT MEM : 16.236675 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 141.755429 s ] [ CPU TIME: 16825.502253 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* pt2_n_tasks_max 9
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8556081253927824
|
||
|
|
||
|
Summary at N_det = 81920
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.36762267
|
||
|
# PT2 -0.11982141 0.00021566
|
||
|
# rPT2 -0.11775171 0.00021194
|
||
|
#
|
||
|
# E+PT2 -263.48744408 0.00021566
|
||
|
# E+rPT2 -263.48537438 0.00021194
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 81920
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.681829759427123E-003
|
||
|
E = -263.367622669648
|
||
|
Variance = 0.872096578571722 +/- 2.280621971648047E-003
|
||
|
PT norm = 0.132577549010611 +/- 8.483467121106935E-005
|
||
|
PT2 = -0.119821407188567 +/- 2.156601859252990E-004
|
||
|
rPT2 = -0.117751708198325 +/- 2.119350446544862E-004
|
||
|
E+PT2 = -263.487444076836 +/- 2.156601859252990E-004
|
||
|
E+rPT2 = -263.485374377846 +/- 2.119350446544862E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.50898976520
|
||
|
Vee = 295.770203597048
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.100870225022
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1346 -263.56533355
|
||
|
-0.1584 -263.55999830
|
||
|
-0.1915 -263.55346271
|
||
|
-0.2319 -263.54871164
|
||
|
-0.2770 -263.54463657
|
||
|
-0.3226 -263.54058552
|
||
|
-0.3705 -263.53591745
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 27178
|
||
|
* Number of unique beta determinants 27178
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.059044 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 142.830702 s ] [ CPU TIME: 16962.702211 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) 0.3722912780940533
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.3676226696 0.004682 0.378E-02
|
||
|
1 -263.3884289636 0.003404 0.263E-03
|
||
|
2 -263.3889869187 0.003476 0.457E-04
|
||
|
3 -263.3890734532 0.003482 0.343E-05
|
||
|
4 -263.3890871112 0.003473 0.436E-06
|
||
|
5 -263.3890894108 0.003474 0.848E-07
|
||
|
6 -263.3890898352 0.003475 0.174E-07
|
||
|
7 -263.3890899215 0.003476 0.316E-08
|
||
|
8 -263.3890899366 0.003476 0.556E-09
|
||
|
9 -263.3890899392 0.003476 0.962E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.207626 GB ] [ VIRT MEM : 16.443630 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 148.993665 s ] [ CPU TIME: 17752.016587 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.049038 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 149.011277 s ] [ CPU TIME: 17754.288959 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.3890899392317
|
||
|
* S^2 of state 1 0.3476331801293876E-02
|
||
|
* Saved determinants 163840
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.050186 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 150.394758 s ] [ CPU TIME: 17858.623377 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163837
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.057465 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 150.454830 s ] [ CPU TIME: 17866.313438 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163837
|
||
|
* pt2_n_tasks_max 17
|
||
|
* PT2 Energy denominator -263.3890899392317
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.075401 GB ] [ VIRT MEM : 16.246304 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 150.494837 s ] [ CPU TIME: 17871.433888 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163837
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.075516 GB ] [ VIRT MEM : 16.246304 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 150.497698 s ] [ CPU TIME: 17871.800727 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163837
|
||
|
* pt2_n_tasks_max 17
|
||
|
* Number of tasks 194264
|
||
|
* Number of fragmented tasks 8370
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 3.154310237579048
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.498254 0.710E-03 0.828952 0.665E-02 0.015144 0.819E-04 17.1688
|
||
|
4 -263.498066 0.524E-03 0.828513 0.442E-02 0.015115 0.636E-04 20.8438
|
||
|
5 -263.497669 0.621E-03 0.826449 0.451E-02 0.015034 0.102E-03 23.9721
|
||
|
6 -263.497454 0.544E-03 0.821502 0.573E-02 0.015056 0.834E-04 27.1850
|
||
|
7 -263.497450 0.456E-03 0.822740 0.497E-02 0.015038 0.722E-04 29.6085
|
||
|
8 -263.496866 0.706E-03 0.816941 0.732E-02 0.014979 0.838E-04 32.3583
|
||
|
9 -263.496720 0.637E-03 0.815488 0.660E-02 0.014962 0.754E-04 35.4036
|
||
|
11 -263.496812 0.565E-03 0.817034 0.579E-02 0.014963 0.658E-04 37.4757
|
||
|
12 -263.497089 0.643E-03 0.819276 0.588E-02 0.014997 0.825E-04 39.5551
|
||
|
13 -263.497065 0.591E-03 0.819601 0.541E-02 0.014988 0.764E-04 40.7021
|
||
|
14 -263.496822 0.599E-03 0.817431 0.547E-02 0.014960 0.762E-04 42.3992
|
||
|
15 -263.496810 0.557E-03 0.816234 0.523E-02 0.014976 0.726E-04 44.1242
|
||
|
18 -263.496567 0.535E-03 0.813851 0.499E-02 0.014948 0.697E-04 46.4965
|
||
|
19 -263.496368 0.544E-03 0.812312 0.497E-02 0.014921 0.714E-04 49.3742
|
||
|
20 -263.496272 0.492E-03 0.811385 0.457E-02 0.014909 0.645E-04 51.3015
|
||
|
22 -263.496302 0.447E-03 0.812020 0.416E-02 0.014905 0.585E-04 53.3735
|
||
|
24 -263.496034 0.445E-03 0.809623 0.410E-02 0.014874 0.570E-04 55.2513
|
||
|
26 -263.495991 0.416E-03 0.808797 0.395E-02 0.014874 0.502E-04 57.0100
|
||
|
27 -263.495878 0.417E-03 0.807778 0.394E-02 0.014861 0.501E-04 59.0445
|
||
|
28 -263.495938 0.409E-03 0.808646 0.390E-02 0.014863 0.488E-04 60.9636
|
||
|
29 -263.496000 0.394E-03 0.808746 0.377E-02 0.014876 0.470E-04 62.8937
|
||
|
30 -263.495964 0.383E-03 0.808479 0.365E-02 0.014871 0.457E-04 64.9766
|
||
|
32 -263.495915 0.370E-03 0.807855 0.354E-02 0.014868 0.439E-04 67.0924
|
||
|
33 -263.495830 0.341E-03 0.807233 0.322E-02 0.014857 0.417E-04 68.1156
|
||
|
34 -263.495778 0.334E-03 0.806874 0.314E-02 0.014849 0.411E-04 69.9188
|
||
|
36 -263.495668 0.320E-03 0.805947 0.301E-02 0.014836 0.384E-04 71.5825
|
||
|
38 -263.495972 0.392E-03 0.808349 0.343E-02 0.014875 0.492E-04 72.8311
|
||
|
39 -263.496054 0.388E-03 0.808999 0.336E-02 0.014886 0.497E-04 73.9136
|
||
|
41 -263.496174 0.367E-03 0.809961 0.318E-02 0.014901 0.475E-04 75.7117
|
||
|
42 -263.496122 0.361E-03 0.809418 0.315E-02 0.014897 0.466E-04 77.2836
|
||
|
43 -263.496079 0.355E-03 0.808969 0.311E-02 0.014893 0.456E-04 79.3396
|
||
|
46 -263.496146 0.344E-03 0.809407 0.305E-02 0.014903 0.432E-04 80.5318
|
||
|
47 -263.496118 0.338E-03 0.809168 0.299E-02 0.014900 0.424E-04 81.9270
|
||
|
49 -263.496114 0.317E-03 0.809203 0.285E-02 0.014898 0.388E-04 83.6442
|
||
|
50 -263.496210 0.325E-03 0.810296 0.300E-02 0.014906 0.389E-04 84.6513
|
||
|
52 -263.496222 0.301E-03 0.810701 0.283E-02 0.014903 0.355E-04 86.0627
|
||
|
54 -263.496124 0.273E-03 0.809665 0.257E-02 0.014894 0.321E-04 87.7132
|
||
|
56 -263.496139 0.263E-03 0.809915 0.248E-02 0.014894 0.309E-04 88.7576
|
||
|
59 -263.496117 0.243E-03 0.809690 0.233E-02 0.014892 0.282E-04 89.8054
|
||
|
62 -263.496162 0.226E-03 0.810042 0.223E-02 0.014898 0.249E-04 91.4551
|
||
|
64 -263.496118 0.224E-03 0.809612 0.220E-02 0.014893 0.246E-04 92.5522
|
||
|
68 -263.496093 0.205E-03 0.809463 0.203E-02 0.014889 0.224E-04 94.0737
|
||
|
69 -263.496119 0.203E-03 0.809852 0.203E-02 0.014890 0.221E-04 95.4272
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
1.488902199713720E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 6.780807 GB ] [ VIRT MEM : 18.217636 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 246.714461 s ] [ CPU TIME: 30134.612286 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163837
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 6.780807 GB ] [ VIRT MEM : 18.217636 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 246.737088 s ] [ CPU TIME: 30137.530056 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163837
|
||
|
* pt2_n_tasks_max 17
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8721352413730155
|
||
|
|
||
|
Summary at N_det = 163840
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.38908994
|
||
|
# PT2 -0.10701514 0.00020098
|
||
|
# rPT2 -0.10544516 0.00019803
|
||
|
#
|
||
|
# E+PT2 -263.49610508 0.00020098
|
||
|
# E+rPT2 -263.49453510 0.00019803
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 163840
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.476331801293876E-003
|
||
|
E = -263.389089939232
|
||
|
Variance = 0.809731936535705 +/- 2.008222009454978E-003
|
||
|
PT norm = 0.122020580219638 +/- 8.928844879901454E-005
|
||
|
PT2 = -0.107015138978602 +/- 2.009799818200889E-004
|
||
|
rPT2 = -0.105445163618002 +/- 1.980314866590958E-004
|
||
|
E+PT2 = -263.496105078210 +/- 2.009799818200889E-004
|
||
|
E+rPT2 = -263.494535102850 +/- 1.980314866590958E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.48681309859
|
||
|
Vee = 295.713799391313
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.113630494563
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1178 -263.57302620
|
||
|
-0.1346 -263.56869325
|
||
|
-0.1584 -263.56349148
|
||
|
-0.1915 -263.55720733
|
||
|
-0.2319 -263.55226048
|
||
|
-0.2770 -263.54805944
|
||
|
-0.3226 -263.54405329
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 47256
|
||
|
* Number of unique beta determinants 47252
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.965355 GB ] [ VIRT MEM : 16.102283 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 248.945916 s ] [ CPU TIME: 30419.444932 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) 0.7071715630590916
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.3890899392 0.003476 0.278E-02
|
||
|
1 -263.4060749324 0.002883 0.257E-03
|
||
|
2 -263.4065467723 0.002987 0.361E-04
|
||
|
3 -263.4066282327 0.003024 0.330E-05
|
||
|
4 -263.4066433351 0.003027 0.574E-06
|
||
|
5 -263.4066466550 0.003032 0.129E-06
|
||
|
6 -263.4066473528 0.003035 0.270E-07
|
||
|
7 -263.4066474983 0.003036 0.519E-08
|
||
|
8 -263.4066475244 0.003036 0.988E-09
|
||
|
9 -263.4066475293 0.003036 0.182E-09
|
||
|
10 -263.4066475302 0.003036 0.310E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.118317 GB ] [ VIRT MEM : 16.361504 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 266.240700 s ] [ CPU TIME: 32633.799400 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.786366 GB ] [ VIRT MEM : 15.931805 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 266.273127 s ] [ CPU TIME: 32637.948270 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4066475302229
|
||
|
* S^2 of state 1 0.3035762336033939E-02
|
||
|
* Saved determinants 327680
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.764648 GB ] [ VIRT MEM : 15.910290 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 268.858001 s ] [ CPU TIME: 32768.939327 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327676
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.727528 GB ] [ VIRT MEM : 15.867306 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 268.965053 s ] [ CPU TIME: 32782.638035 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327676
|
||
|
* pt2_n_tasks_max 33
|
||
|
* PT2 Energy denominator -263.4066475302229
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.767776 GB ] [ VIRT MEM : 15.909306 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 269.082313 s ] [ CPU TIME: 32797.647605 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327676
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.767776 GB ] [ VIRT MEM : 15.909306 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 269.087009 s ] [ CPU TIME: 32798.247196 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327676
|
||
|
* pt2_n_tasks_max 33
|
||
|
* Number of tasks 377232
|
||
|
* Number of fragmented tasks 9386
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 6.298236275166273
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.502370 0.124E-02 0.744564 0.112E-01 0.012836 0.151E-03 43.8911
|
||
|
4 -263.502368 0.835E-03 0.743038 0.778E-02 0.012858 0.101E-03 52.4158
|
||
|
5 -263.503097 0.102E-02 0.751279 0.110E-01 0.012919 0.966E-04 60.7726
|
||
|
6 -263.503819 0.112E-02 0.758530 0.117E-01 0.012999 0.115E-03 68.9840
|
||
|
7 -263.503521 0.987E-03 0.756271 0.101E-01 0.012963 0.105E-03 75.5220
|
||
|
8 -263.503410 0.899E-03 0.754883 0.940E-02 0.012955 0.911E-04 82.6647
|
||
|
9 -263.503470 0.800E-03 0.755397 0.826E-02 0.012957 0.841E-04 89.9381
|
||
|
11 -263.503133 0.791E-03 0.752292 0.788E-02 0.012921 0.843E-04 93.4888
|
||
|
12 -263.503236 0.740E-03 0.752842 0.727E-02 0.012935 0.803E-04 97.6546
|
||
|
13 -263.503487 0.726E-03 0.754848 0.698E-02 0.012970 0.818E-04 99.7449
|
||
|
14 -263.503103 0.777E-03 0.750651 0.774E-02 0.012937 0.826E-04 104.4907
|
||
|
15 -263.503085 0.714E-03 0.750719 0.727E-02 0.012931 0.735E-04 107.1956
|
||
|
16 -263.503098 0.667E-03 0.750490 0.680E-02 0.012936 0.689E-04 108.3503
|
||
|
17 -263.502776 0.706E-03 0.746774 0.739E-02 0.012912 0.690E-04 109.8958
|
||
|
18 -263.502942 0.686E-03 0.748693 0.723E-02 0.012924 0.661E-04 112.9757
|
||
|
19 -263.503054 0.659E-03 0.749691 0.690E-02 0.012937 0.638E-04 118.6586
|
||
|
20 -263.503088 0.606E-03 0.749720 0.642E-02 0.012944 0.595E-04 123.5518
|
||
|
22 -263.503137 0.553E-03 0.750650 0.594E-02 0.012941 0.539E-04 127.2242
|
||
|
23 -263.503180 0.549E-03 0.750944 0.579E-02 0.012948 0.545E-04 128.5764
|
||
|
24 -263.503020 0.550E-03 0.749531 0.572E-02 0.012930 0.552E-04 131.5965
|
||
|
25 -263.503256 0.579E-03 0.752337 0.617E-02 0.012947 0.556E-04 133.4053
|
||
|
26 -263.503235 0.530E-03 0.752031 0.562E-02 0.012946 0.523E-04 134.7933
|
||
|
27 -263.503235 0.510E-03 0.751803 0.541E-02 0.012949 0.504E-04 139.9183
|
||
|
28 -263.503221 0.491E-03 0.751509 0.522E-02 0.012950 0.485E-04 144.6861
|
||
|
29 -263.503179 0.474E-03 0.751228 0.512E-02 0.012943 0.454E-04 148.4726
|
||
|
30 -263.503206 0.458E-03 0.751661 0.497E-02 0.012943 0.438E-04 151.9478
|
||
|
31 -263.503237 0.454E-03 0.752060 0.482E-02 0.012945 0.446E-04 153.7146
|
||
|
32 -263.503231 0.440E-03 0.752203 0.467E-02 0.012943 0.432E-04 157.4548
|
||
|
33 -263.503232 0.426E-03 0.752067 0.453E-02 0.012944 0.419E-04 159.1147
|
||
|
34 -263.503253 0.411E-03 0.752342 0.436E-02 0.012945 0.402E-04 162.8621
|
||
|
35 -263.503153 0.411E-03 0.751177 0.439E-02 0.012938 0.398E-04 164.7386
|
||
|
36 -263.503096 0.400E-03 0.750563 0.420E-02 0.012932 0.409E-04 166.2234
|
||
|
38 -263.503199 0.389E-03 0.751185 0.395E-02 0.012949 0.422E-04 168.3619
|
||
|
40 -263.503215 0.375E-03 0.750808 0.383E-02 0.012958 0.415E-04 171.5318
|
||
|
41 -263.503216 0.366E-03 0.750829 0.374E-02 0.012958 0.405E-04 173.7783
|
||
|
42 -263.503162 0.361E-03 0.750250 0.369E-02 0.012953 0.398E-04 176.5506
|
||
|
43 -263.503270 0.358E-03 0.751700 0.374E-02 0.012959 0.383E-04 179.6717
|
||
|
45 -263.503297 0.335E-03 0.751571 0.356E-02 0.012967 0.353E-04 182.5784
|
||
|
47 -263.503358 0.326E-03 0.752353 0.348E-02 0.012971 0.340E-04 186.0664
|
||
|
48 -263.503355 0.314E-03 0.752245 0.341E-02 0.012971 0.313E-04 187.3572
|
||
|
49 -263.503315 0.310E-03 0.751927 0.335E-02 0.012965 0.311E-04 188.5654
|
||
|
50 -263.503364 0.304E-03 0.752548 0.327E-02 0.012968 0.303E-04 191.0819
|
||
|
51 -263.503360 0.298E-03 0.752641 0.321E-02 0.012966 0.297E-04 192.2671
|
||
|
52 -263.503341 0.293E-03 0.752420 0.315E-02 0.012964 0.292E-04 193.6418
|
||
|
53 -263.503281 0.283E-03 0.751753 0.308E-02 0.012959 0.284E-04 194.9522
|
||
|
54 -263.503252 0.280E-03 0.751528 0.303E-02 0.012955 0.281E-04 196.5540
|
||
|
55 -263.503276 0.276E-03 0.751797 0.299E-02 0.012957 0.277E-04 197.6863
|
||
|
58 -263.503236 0.252E-03 0.751695 0.271E-02 0.012950 0.255E-04 200.3661
|
||
|
60 -263.503396 0.270E-03 0.753316 0.287E-02 0.012966 0.271E-04 201.5112
|
||
|
61 -263.503369 0.267E-03 0.752968 0.285E-02 0.012964 0.267E-04 202.6278
|
||
|
62 -263.503375 0.262E-03 0.753042 0.280E-02 0.012964 0.263E-04 203.7426
|
||
|
63 -263.503383 0.258E-03 0.753023 0.276E-02 0.012965 0.260E-04 205.9495
|
||
|
67 -263.503486 0.252E-03 0.753872 0.271E-02 0.012979 0.250E-04 206.9785
|
||
|
68 -263.503470 0.259E-03 0.753828 0.275E-02 0.012975 0.264E-04 208.0582
|
||
|
69 -263.503452 0.255E-03 0.753589 0.272E-02 0.012974 0.260E-04 209.5577
|
||
|
71 -263.503480 0.272E-03 0.753961 0.287E-02 0.012975 0.278E-04 211.8992
|
||
|
73 -263.503505 0.265E-03 0.754274 0.280E-02 0.012978 0.271E-04 213.2215
|
||
|
74 -263.503530 0.269E-03 0.754307 0.290E-02 0.012983 0.265E-04 214.7645
|
||
|
76 -263.503549 0.262E-03 0.754418 0.282E-02 0.012986 0.259E-04 216.1101
|
||
|
77 -263.503518 0.261E-03 0.754151 0.280E-02 0.012983 0.258E-04 217.7849
|
||
|
79 -263.503466 0.258E-03 0.753334 0.277E-02 0.012982 0.259E-04 219.9072
|
||
|
80 -263.503456 0.255E-03 0.753192 0.274E-02 0.012981 0.256E-04 221.1608
|
||
|
82 -263.503493 0.251E-03 0.753734 0.270E-02 0.012983 0.251E-04 222.8505
|
||
|
84 -263.503520 0.248E-03 0.753985 0.269E-02 0.012986 0.244E-04 224.5116
|
||
|
85 -263.503490 0.247E-03 0.753649 0.268E-02 0.012984 0.243E-04 225.8268
|
||
|
86 -263.503461 0.246E-03 0.753292 0.267E-02 0.012982 0.240E-04 227.3141
|
||
|
87 -263.503463 0.243E-03 0.753232 0.264E-02 0.012983 0.238E-04 228.5453
|
||
|
89 -263.503379 0.235E-03 0.752557 0.257E-02 0.012972 0.222E-04 230.0900
|
||
|
91 -263.503394 0.230E-03 0.752784 0.252E-02 0.012973 0.217E-04 232.0701
|
||
|
93 -263.503374 0.225E-03 0.752611 0.247E-02 0.012970 0.213E-04 233.9416
|
||
|
96 -263.503356 0.218E-03 0.752452 0.238E-02 0.012969 0.208E-04 236.2176
|
||
|
97 -263.503389 0.218E-03 0.752772 0.238E-02 0.012972 0.208E-04 237.6194
|
||
|
100 -263.503395 0.213E-03 0.752840 0.232E-02 0.012973 0.203E-04 239.4223
|
||
|
103 -263.503350 0.207E-03 0.752531 0.226E-02 0.012966 0.198E-04 241.4166
|
||
|
104 -263.503339 0.206E-03 0.752444 0.224E-02 0.012965 0.197E-04 242.9472
|
||
|
105 -263.503374 0.207E-03 0.752854 0.225E-02 0.012968 0.197E-04 244.1561
|
||
|
107 -263.503395 0.204E-03 0.753121 0.222E-02 0.012969 0.194E-04 245.3902
|
||
|
110 -263.503366 0.199E-03 0.752818 0.217E-02 0.012967 0.189E-04 247.0948
|
||
|
112 -263.503342 0.192E-03 0.752653 0.210E-02 0.012964 0.183E-04 248.8470
|
||
|
113 -263.503363 0.192E-03 0.752925 0.210E-02 0.012965 0.182E-04 250.6635
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
1.296508173050991E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.232952 GB ] [ VIRT MEM : 19.696556 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 521.128884 s ] [ CPU TIME: 64895.394187 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327676
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.232952 GB ] [ VIRT MEM : 19.696556 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 521.152512 s ] [ CPU TIME: 64898.417932 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327676
|
||
|
* pt2_n_tasks_max 33
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8852781451325866
|
||
|
|
||
|
Summary at N_det = 327680
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.40664753
|
||
|
# PT2 -0.09671531 0.00019169
|
||
|
# rPT2 -0.09547744 0.00018924
|
||
|
#
|
||
|
# E+PT2 -263.50336284 0.00019169
|
||
|
# E+rPT2 -263.50212497 0.00018924
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 327680
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.035762336033939E-003
|
||
|
E = -263.406647530223
|
||
|
Variance = 0.752925235623323 +/- 2.095613105379420E-003
|
||
|
PT norm = 0.113864312804802 +/- 8.006963927114048E-005
|
||
|
PT2 = -9.671531109636783E-002 +/- 1.916922605532010E-004
|
||
|
rPT2 = -9.547743830531966E-002 +/- 1.892387645048153E-004
|
||
|
E+PT2 = -263.503362841319 +/- 1.916922605532010E-004
|
||
|
E+rPT2 = -263.502124968528 +/- 1.892387645048153E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.48479880642
|
||
|
Vee = 295.672449064059
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.135408938654
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1054 -263.57482570
|
||
|
-0.1178 -263.57386287
|
||
|
-0.1346 -263.57063332
|
||
|
-0.1584 -263.56600320
|
||
|
-0.1915 -263.56013128
|
||
|
-0.2319 -263.55519933
|
||
|
-0.2770 -263.55097851
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 80227
|
||
|
* Number of unique beta determinants 80223
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.564983 GB ] [ VIRT MEM : 15.711021 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 525.497090 s ] [ CPU TIME: 65439.442138 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) 1.339218541979790
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4066475302 0.003036 0.224E-02
|
||
|
1 -263.4214752838 0.002842 0.234E-03
|
||
|
2 -263.4218624625 0.002952 0.278E-04
|
||
|
3 -263.4219346732 0.003002 0.294E-05
|
||
|
4 -263.4219498923 0.003014 0.552E-06
|
||
|
5 -263.4219532674 0.003020 0.124E-06
|
||
|
6 -263.4219539663 0.003023 0.252E-07
|
||
|
7 -263.4219541049 0.003024 0.471E-08
|
||
|
8 -263.4219541300 0.003025 0.899E-09
|
||
|
9 -263.4219541348 0.003025 0.174E-09
|
||
|
10 -263.4219541358 0.003025 0.349E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.212112 GB ] [ VIRT MEM : 16.552494 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 563.327206 s ] [ CPU TIME: 70281.787841 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.548016 GB ] [ VIRT MEM : 15.693108 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 563.416769 s ] [ CPU TIME: 70293.231507 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4219541357697
|
||
|
* S^2 of state 1 0.3025050878700731E-02
|
||
|
* Saved determinants 655360
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.536564 GB ] [ VIRT MEM : 15.693108 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 567.159130 s ] [ CPU TIME: 70422.206395 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655339
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.535576 GB ] [ VIRT MEM : 15.681099 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 567.569205 s ] [ CPU TIME: 70474.493817 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655339
|
||
|
* pt2_n_tasks_max 66
|
||
|
* PT2 Energy denominator -263.4219541357697
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.599133 GB ] [ VIRT MEM : 15.749851 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 567.736041 s ] [ CPU TIME: 70495.844465 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655339
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.599148 GB ] [ VIRT MEM : 15.749851 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 567.746374 s ] [ CPU TIME: 70497.169154 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655339
|
||
|
* pt2_n_tasks_max 66
|
||
|
* Number of tasks 750610
|
||
|
* Number of fragmented tasks 10097
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 12.58615414995700
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.510192 0.324E-02 0.705542 0.247E-01 0.011455 0.443E-03 101.7563
|
||
|
4 -263.510470 0.209E-02 0.706606 0.160E-01 0.011509 0.286E-03 122.6494
|
||
|
5 -263.509698 0.181E-02 0.700504 0.141E-01 0.011401 0.246E-03 142.7596
|
||
|
6 -263.510308 0.159E-02 0.704733 0.121E-01 0.011493 0.222E-03 161.7909
|
||
|
7 -263.510329 0.135E-02 0.703054 0.104E-01 0.011531 0.193E-03 177.7211
|
||
|
8 -263.510211 0.114E-02 0.703485 0.900E-02 0.011495 0.160E-03 194.9769
|
||
|
9 -263.509892 0.103E-02 0.699898 0.876E-02 0.011469 0.135E-03 211.9248
|
||
|
10 -263.509727 0.963E-03 0.697384 0.843E-02 0.011463 0.124E-03 217.6712
|
||
|
11 -263.510000 0.912E-03 0.699636 0.794E-02 0.011502 0.118E-03 221.3740
|
||
|
12 -263.509908 0.843E-03 0.698528 0.738E-02 0.011493 0.109E-03 236.0523
|
||
|
13 -263.509677 0.809E-03 0.696718 0.702E-02 0.011461 0.105E-03 240.7439
|
||
|
14 -263.509952 0.799E-03 0.699449 0.706E-02 0.011490 0.102E-03 251.1091
|
||
|
15 -263.509942 0.743E-03 0.699505 0.656E-02 0.011490 0.949E-04 262.0700
|
||
|
16 -263.509925 0.706E-03 0.698731 0.604E-02 0.011497 0.932E-04 263.8636
|
||
|
17 -263.510015 0.669E-03 0.699162 0.569E-02 0.011512 0.887E-04 267.3766
|
||
|
18 -263.509743 0.688E-03 0.697010 0.578E-02 0.011475 0.918E-04 277.1044
|
||
|
19 -263.509524 0.675E-03 0.695052 0.576E-02 0.011449 0.886E-04 292.8185
|
||
|
20 -263.509719 0.670E-03 0.697723 0.609E-02 0.011460 0.847E-04 305.7661
|
||
|
21 -263.509657 0.640E-03 0.697424 0.580E-02 0.011447 0.815E-04 309.0173
|
||
|
22 -263.509644 0.607E-03 0.698058 0.552E-02 0.011434 0.783E-04 313.2279
|
||
|
23 -263.509523 0.593E-03 0.697027 0.537E-02 0.011420 0.761E-04 318.2793
|
||
|
24 -263.509630 0.578E-03 0.697581 0.517E-02 0.011438 0.751E-04 325.9111
|
||
|
25 -263.509443 0.565E-03 0.696116 0.506E-02 0.011413 0.724E-04 330.6946
|
||
|
26 -263.509431 0.542E-03 0.696781 0.490E-02 0.011403 0.703E-04 334.2356
|
||
|
27 -263.509593 0.546E-03 0.698449 0.501E-02 0.011419 0.696E-04 347.1975
|
||
|
28 -263.509561 0.522E-03 0.697779 0.495E-02 0.011421 0.649E-04 359.3472
|
||
|
29 -263.509778 0.549E-03 0.699593 0.511E-02 0.011449 0.689E-04 369.6921
|
||
|
30 -263.509819 0.534E-03 0.699750 0.502E-02 0.011457 0.655E-04 380.5692
|
||
|
31 -263.509701 0.514E-03 0.699037 0.479E-02 0.011438 0.630E-04 385.2010
|
||
|
32 -263.509639 0.501E-03 0.698228 0.471E-02 0.011435 0.612E-04 393.4319
|
||
|
33 -263.509672 0.510E-03 0.698311 0.474E-02 0.011441 0.617E-04 397.6978
|
||
|
34 -263.509649 0.495E-03 0.698296 0.459E-02 0.011437 0.600E-04 409.2350
|
||
|
35 -263.509641 0.474E-03 0.698044 0.445E-02 0.011438 0.565E-04 414.0311
|
||
|
36 -263.509751 0.474E-03 0.699068 0.444E-02 0.011450 0.563E-04 419.6451
|
||
|
37 -263.509779 0.450E-03 0.699025 0.426E-02 0.011458 0.530E-04 423.1681
|
||
|
38 -263.509791 0.438E-03 0.698900 0.415E-02 0.011462 0.518E-04 425.5492
|
||
|
39 -263.509785 0.433E-03 0.698700 0.412E-02 0.011463 0.507E-04 430.2428
|
||
|
40 -263.509762 0.422E-03 0.698433 0.402E-02 0.011461 0.495E-04 433.6540
|
||
|
41 -263.509876 0.427E-03 0.699492 0.407E-02 0.011475 0.502E-04 441.3821
|
||
|
42 -263.509820 0.435E-03 0.698912 0.407E-02 0.011469 0.518E-04 449.7081
|
||
|
43 -263.509877 0.429E-03 0.699524 0.402E-02 0.011474 0.508E-04 458.3614
|
||
|
44 -263.509874 0.424E-03 0.699302 0.404E-02 0.011476 0.492E-04 460.9628
|
||
|
45 -263.509895 0.403E-03 0.699471 0.390E-02 0.011479 0.459E-04 465.9715
|
||
|
46 -263.509749 0.427E-03 0.698518 0.406E-02 0.011456 0.489E-04 467.4092
|
||
|
47 -263.509655 0.428E-03 0.697610 0.408E-02 0.011446 0.489E-04 474.9538
|
||
|
48 -263.509702 0.422E-03 0.698212 0.403E-02 0.011450 0.480E-04 477.3655
|
||
|
49 -263.509670 0.426E-03 0.697801 0.412E-02 0.011447 0.474E-04 481.6041
|
||
|
50 -263.509620 0.420E-03 0.697389 0.406E-02 0.011441 0.469E-04 487.1263
|
||
|
51 -263.509673 0.415E-03 0.697918 0.401E-02 0.011447 0.463E-04 490.9156
|
||
|
52 -263.509622 0.402E-03 0.697711 0.393E-02 0.011438 0.441E-04 495.5401
|
||
|
53 -263.509606 0.395E-03 0.697391 0.387E-02 0.011439 0.433E-04 497.8122
|
||
|
54 -263.509630 0.388E-03 0.697645 0.381E-02 0.011441 0.425E-04 503.3361
|
||
|
55 -263.509591 0.383E-03 0.697248 0.376E-02 0.011437 0.419E-04 506.6879
|
||
|
58 -263.509775 0.372E-03 0.698779 0.362E-02 0.011460 0.413E-04 512.7187
|
||
|
59 -263.509753 0.366E-03 0.698363 0.358E-02 0.011461 0.406E-04 513.7560
|
||
|
60 -263.509734 0.361E-03 0.698173 0.353E-02 0.011459 0.399E-04 515.5464
|
||
|
61 -263.509696 0.357E-03 0.697761 0.349E-02 0.011455 0.394E-04 517.1301
|
||
|
62 -263.509708 0.351E-03 0.697935 0.344E-02 0.011455 0.388E-04 521.2962
|
||
|
63 -263.509708 0.345E-03 0.697864 0.339E-02 0.011456 0.382E-04 526.3255
|
||
|
65 -263.509611 0.334E-03 0.697176 0.327E-02 0.011442 0.368E-04 527.7204
|
||
|
67 -263.509628 0.324E-03 0.697364 0.318E-02 0.011443 0.358E-04 532.7514
|
||
|
68 -263.509642 0.320E-03 0.697543 0.314E-02 0.011444 0.353E-04 536.2357
|
||
|
69 -263.509640 0.315E-03 0.697549 0.309E-02 0.011443 0.348E-04 539.5194
|
||
|
71 -263.509586 0.315E-03 0.697046 0.308E-02 0.011437 0.348E-04 544.1943
|
||
|
73 -263.509619 0.307E-03 0.697210 0.300E-02 0.011443 0.340E-04 547.1722
|
||
|
74 -263.509574 0.307E-03 0.696618 0.302E-02 0.011440 0.337E-04 552.2416
|
||
|
75 -263.509572 0.302E-03 0.696697 0.298E-02 0.011439 0.332E-04 554.8744
|
||
|
76 -263.509553 0.299E-03 0.696511 0.295E-02 0.011437 0.329E-04 556.7208
|
||
|
77 -263.509574 0.296E-03 0.696600 0.291E-02 0.011441 0.327E-04 561.5156
|
||
|
78 -263.509544 0.294E-03 0.696370 0.288E-02 0.011436 0.326E-04 566.2210
|
||
|
80 -263.509619 0.280E-03 0.697074 0.274E-02 0.011444 0.312E-04 570.8076
|
||
|
81 -263.509641 0.277E-03 0.697267 0.271E-02 0.011447 0.309E-04 573.0055
|
||
|
82 -263.509622 0.274E-03 0.697124 0.268E-02 0.011444 0.307E-04 575.4578
|
||
|
84 -263.509670 0.275E-03 0.697584 0.269E-02 0.011449 0.305E-04 580.3488
|
||
|
85 -263.509721 0.276E-03 0.698018 0.270E-02 0.011455 0.308E-04 584.2953
|
||
|
86 -263.509678 0.277E-03 0.697503 0.272E-02 0.011452 0.306E-04 588.5346
|
||
|
87 -263.509795 0.274E-03 0.698672 0.275E-02 0.011464 0.294E-04 592.2532
|
||
|
89 -263.509792 0.267E-03 0.698618 0.269E-02 0.011464 0.288E-04 596.6391
|
||
|
91 -263.509693 0.269E-03 0.697660 0.267E-02 0.011454 0.296E-04 601.7205
|
||
|
92 -263.509668 0.267E-03 0.697304 0.266E-02 0.011453 0.292E-04 604.4643
|
||
|
93 -263.509660 0.265E-03 0.697139 0.264E-02 0.011454 0.289E-04 608.9253
|
||
|
95 -263.509700 0.261E-03 0.697468 0.261E-02 0.011459 0.286E-04 610.2822
|
||
|
96 -263.509682 0.259E-03 0.697235 0.259E-02 0.011457 0.283E-04 612.7848
|
||
|
97 -263.509710 0.258E-03 0.697514 0.258E-02 0.011460 0.281E-04 616.7140
|
||
|
98 -263.509723 0.256E-03 0.697591 0.255E-02 0.011462 0.279E-04 619.0244
|
||
|
100 -263.509687 0.254E-03 0.697173 0.253E-02 0.011460 0.277E-04 622.3386
|
||
|
103 -263.509688 0.249E-03 0.697118 0.248E-02 0.011461 0.272E-04 628.4156
|
||
|
104 -263.509675 0.247E-03 0.696974 0.246E-02 0.011460 0.270E-04 633.2756
|
||
|
105 -263.509720 0.249E-03 0.697436 0.248E-02 0.011464 0.271E-04 639.2367
|
||
|
109 -263.509725 0.242E-03 0.697332 0.242E-02 0.011467 0.263E-04 641.9594
|
||
|
110 -263.509695 0.242E-03 0.696982 0.242E-02 0.011464 0.262E-04 644.1631
|
||
|
111 -263.509742 0.245E-03 0.697565 0.247E-02 0.011468 0.262E-04 647.9325
|
||
|
112 -263.509716 0.244E-03 0.697258 0.247E-02 0.011466 0.261E-04 649.5681
|
||
|
113 -263.509698 0.242E-03 0.697051 0.246E-02 0.011464 0.259E-04 652.4923
|
||
|
114 -263.509730 0.242E-03 0.697345 0.245E-02 0.011468 0.259E-04 656.5746
|
||
|
115 -263.509722 0.240E-03 0.697247 0.243E-02 0.011468 0.257E-04 659.0495
|
||
|
117 -263.509694 0.233E-03 0.696898 0.237E-02 0.011466 0.247E-04 661.7743
|
||
|
118 -263.509668 0.232E-03 0.696607 0.236E-02 0.011463 0.246E-04 662.8235
|
||
|
120 -263.509676 0.230E-03 0.696658 0.234E-02 0.011465 0.243E-04 667.6342
|
||
|
121 -263.509662 0.228E-03 0.696537 0.233E-02 0.011463 0.242E-04 668.9525
|
||
|
122 -263.509645 0.227E-03 0.696378 0.231E-02 0.011461 0.241E-04 671.5515
|
||
|
123 -263.509661 0.226E-03 0.696614 0.231E-02 0.011462 0.239E-04 676.1634
|
||
|
124 -263.509644 0.225E-03 0.696457 0.229E-02 0.011460 0.238E-04 680.3470
|
||
|
125 -263.509619 0.223E-03 0.696342 0.229E-02 0.011455 0.233E-04 685.1109
|
||
|
126 -263.509624 0.222E-03 0.696403 0.228E-02 0.011455 0.231E-04 688.7875
|
||
|
127 -263.509614 0.220E-03 0.696293 0.226E-02 0.011454 0.229E-04 690.6147
|
||
|
128 -263.509605 0.218E-03 0.696184 0.225E-02 0.011453 0.228E-04 694.7745
|
||
|
131 -263.509632 0.215E-03 0.696460 0.221E-02 0.011456 0.223E-04 698.0614
|
||
|
133 -263.509678 0.214E-03 0.696978 0.220E-02 0.011460 0.222E-04 699.6226
|
||
|
134 -263.509712 0.213E-03 0.697184 0.221E-02 0.011466 0.219E-04 701.7914
|
||
|
135 -263.509745 0.214E-03 0.697544 0.222E-02 0.011469 0.220E-04 703.7343
|
||
|
136 -263.509731 0.213E-03 0.697406 0.221E-02 0.011467 0.219E-04 707.8008
|
||
|
137 -263.509743 0.212E-03 0.697493 0.220E-02 0.011469 0.218E-04 710.9142
|
||
|
138 -263.509743 0.211E-03 0.697501 0.218E-02 0.011469 0.216E-04 714.3221
|
||
|
140 -263.509757 0.209E-03 0.697600 0.216E-02 0.011470 0.214E-04 715.3803
|
||
|
141 -263.509755 0.207E-03 0.697544 0.215E-02 0.011471 0.211E-04 717.2222
|
||
|
142 -263.509761 0.206E-03 0.697602 0.214E-02 0.011472 0.210E-04 721.0827
|
||
|
143 -263.509741 0.205E-03 0.697412 0.213E-02 0.011469 0.210E-04 723.8764
|
||
|
144 -263.509756 0.204E-03 0.697604 0.213E-02 0.011470 0.208E-04 725.2612
|
||
|
145 -263.509793 0.206E-03 0.697952 0.214E-02 0.011475 0.211E-04 727.2061
|
||
|
146 -263.509793 0.205E-03 0.697924 0.212E-02 0.011475 0.209E-04 729.4788
|
||
|
147 -263.509803 0.203E-03 0.698079 0.212E-02 0.011475 0.208E-04 732.7765
|
||
|
148 -263.509829 0.204E-03 0.698339 0.212E-02 0.011478 0.208E-04 734.9792
|
||
|
149 -263.509844 0.207E-03 0.698449 0.215E-02 0.011480 0.213E-04 739.0034
|
||
|
151 -263.509842 0.205E-03 0.698441 0.212E-02 0.011480 0.211E-04 741.8489
|
||
|
152 -263.509838 0.204E-03 0.698410 0.211E-02 0.011479 0.210E-04 745.4765
|
||
|
153 -263.509855 0.203E-03 0.698555 0.210E-02 0.011481 0.209E-04 748.9816
|
||
|
154 -263.509866 0.202E-03 0.698711 0.209E-02 0.011481 0.208E-04 752.1097
|
||
|
155 -263.509869 0.201E-03 0.698734 0.208E-02 0.011482 0.207E-04 755.4295
|
||
|
156 -263.509874 0.200E-03 0.698751 0.207E-02 0.011483 0.206E-04 758.1551
|
||
|
157 -263.509866 0.199E-03 0.698663 0.206E-02 0.011482 0.204E-04 760.3180
|
||
|
158 -263.509858 0.197E-03 0.698525 0.205E-02 0.011482 0.201E-04 762.2566
|
||
|
159 -263.509887 0.198E-03 0.698855 0.206E-02 0.011484 0.201E-04 764.7581
|
||
|
160 -263.509874 0.197E-03 0.698684 0.206E-02 0.011483 0.200E-04 767.8447
|
||
|
162 -263.509914 0.197E-03 0.699040 0.205E-02 0.011488 0.200E-04 769.7649
|
||
|
163 -263.509899 0.196E-03 0.698927 0.204E-02 0.011486 0.200E-04 774.0050
|
||
|
165 -263.509925 0.195E-03 0.699182 0.202E-02 0.011488 0.198E-04 777.8899
|
||
|
167 -263.509896 0.194E-03 0.698928 0.200E-02 0.011485 0.198E-04 778.9012
|
||
|
168 -263.509900 0.192E-03 0.698986 0.199E-02 0.011485 0.196E-04 784.2606
|
||
|
170 -263.509879 0.191E-03 0.698783 0.198E-02 0.011483 0.194E-04 788.8532
|
||
|
171 -263.509903 0.191E-03 0.699018 0.198E-02 0.011485 0.194E-04 792.3180
|
||
|
172 -263.509914 0.190E-03 0.699161 0.198E-02 0.011486 0.193E-04 795.5332
|
||
|
174 -263.509933 0.189E-03 0.699390 0.197E-02 0.011487 0.192E-04 798.8610
|
||
|
175 -263.509944 0.188E-03 0.699492 0.196E-02 0.011488 0.191E-04 802.2069
|
||
|
176 -263.509962 0.188E-03 0.699723 0.196E-02 0.011490 0.191E-04 804.5215
|
||
|
177 -263.509999 0.191E-03 0.700074 0.198E-02 0.011494 0.193E-04 807.0655
|
||
|
179 -263.509962 0.189E-03 0.699739 0.197E-02 0.011490 0.190E-04 808.1429
|
||
|
181 -263.509969 0.187E-03 0.699751 0.195E-02 0.011491 0.189E-04 811.8498
|
||
|
182 -263.509976 0.186E-03 0.699823 0.194E-02 0.011492 0.188E-04 815.5409
|
||
|
183 -263.509973 0.185E-03 0.699760 0.193E-02 0.011492 0.187E-04 816.5750
|
||
|
186 -263.510013 0.181E-03 0.700010 0.189E-02 0.011498 0.183E-04 818.9065
|
||
|
187 -263.510006 0.180E-03 0.699944 0.188E-02 0.011497 0.182E-04 819.9505
|
||
|
188 -263.510026 0.180E-03 0.700146 0.188E-02 0.011499 0.182E-04 822.5876
|
||
|
189 -263.510006 0.180E-03 0.699962 0.188E-02 0.011496 0.182E-04 824.3204
|
||
|
190 -263.509996 0.179E-03 0.699858 0.187E-02 0.011495 0.182E-04 827.5722
|
||
|
191 -263.509973 0.180E-03 0.699624 0.187E-02 0.011493 0.182E-04 829.8760
|
||
|
192 -263.509957 0.180E-03 0.699493 0.187E-02 0.011491 0.182E-04 833.3539
|
||
|
193 -263.509971 0.179E-03 0.699644 0.187E-02 0.011492 0.182E-04 835.2638
|
||
|
194 -263.509967 0.178E-03 0.699594 0.186E-02 0.011492 0.181E-04 837.2051
|
||
|
195 -263.509933 0.175E-03 0.699287 0.183E-02 0.011488 0.176E-04 839.8847
|
||
|
196 -263.509933 0.174E-03 0.699260 0.182E-02 0.011488 0.175E-04 840.9720
|
||
|
197 -263.509934 0.173E-03 0.699277 0.181E-02 0.011488 0.174E-04 842.4189
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
1.148840126980254E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.580029 GB ] [ VIRT MEM : 14.737617 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1413.922350 s ] [ CPU TIME: 177509.772477 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655339
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.521202 GB ] [ VIRT MEM : 14.665550 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1413.943276 s ] [ CPU TIME: 177512.449515 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655339
|
||
|
* pt2_n_tasks_max 66
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8963356468442641
|
||
|
|
||
|
Summary at N_det = 655360
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.42195414
|
||
|
# PT2 -0.08798003 0.00017337
|
||
|
# rPT2 -0.08698076 0.00017140
|
||
|
#
|
||
|
# E+PT2 -263.50993417 0.00017337
|
||
|
# E+rPT2 -263.50893490 0.00017140
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 655360
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.025050878700731E-003
|
||
|
E = -263.421954135770
|
||
|
Variance = 0.699276697022241 +/- 1.811763328361599E-003
|
||
|
PT norm = 0.107183959946452 +/- 8.131956118064476E-005
|
||
|
PT2 = -8.798003255957859E-002 +/- 1.733693983675738E-004
|
||
|
rPT2 = -8.698076265543946E-002 +/- 1.714002831371366E-004
|
||
|
E+PT2 = -263.509934168329 +/- 1.733693983675738E-004
|
||
|
E+rPT2 = -263.508934898425 +/- 1.714002831371366E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.48803631166
|
||
|
Vee = 295.637264136352
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.158524766060
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0955 -263.57864839
|
||
|
-0.1054 -263.57665661
|
||
|
-0.1178 -263.57524793
|
||
|
-0.1346 -263.57239107
|
||
|
-0.1584 -263.56815849
|
||
|
-0.1915 -263.56264127
|
||
|
-0.2319 -263.55777988
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 134505
|
||
|
* Number of unique beta determinants 134501
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.447517 GB ] [ VIRT MEM : 14.642372 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1424.167473 s ] [ CPU TIME: 178804.145500 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) 2.542088933289051
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4219541358 0.003025 0.197E-02
|
||
|
1 -263.4358244253 0.002983 0.236E-03
|
||
|
2 -263.4361903647 0.003112 0.240E-04
|
||
|
3 -263.4362571723 0.003175 0.271E-05
|
||
|
4 -263.4362723857 0.003194 0.583E-06
|
||
|
5 -263.4362761288 0.003201 0.142E-06
|
||
|
6 -263.4362769638 0.003205 0.300E-07
|
||
|
7 -263.4362771378 0.003206 0.618E-08
|
||
|
8 -263.4362771715 0.003206 0.127E-08
|
||
|
9 -263.4362771785 0.003207 0.260E-09
|
||
|
10 -263.4362771799 0.003207 0.576E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.059837 GB ] [ VIRT MEM : 16.661423 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1518.598023 s ] [ CPU TIME: 190795.247218 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.731678 GB ] [ VIRT MEM : 14.942661 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1518.745557 s ] [ CPU TIME: 190814.132407 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4362771799173
|
||
|
* S^2 of state 1 0.3206709386349937E-02
|
||
|
* Saved determinants 1310720
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.416405 GB ] [ VIRT MEM : 14.614487 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1527.012596 s ] [ CPU TIME: 190991.106001 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310705
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.438705 GB ] [ VIRT MEM : 14.627678 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1527.475385 s ] [ CPU TIME: 191050.338071 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310705
|
||
|
* pt2_n_tasks_max 132
|
||
|
* PT2 Energy denominator -263.4362771799173
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.634880 GB ] [ VIRT MEM : 14.838631 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1527.882662 s ] [ CPU TIME: 191102.465774 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310705
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 3.644497 GB ] [ VIRT MEM : 14.849377 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1527.904280 s ] [ CPU TIME: 191105.232901 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310705
|
||
|
* pt2_n_tasks_max 132
|
||
|
* Number of tasks 1466622
|
||
|
* Number of fragmented tasks 10667
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 25.16199128087610
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.515097 0.106E-02 0.636940 0.125E-01 0.010062 0.759E-04 517.9222
|
||
|
4 -263.514313 0.111E-02 0.632180 0.986E-02 0.009952 0.130E-03 630.8803
|
||
|
5 -263.514280 0.864E-03 0.630692 0.787E-02 0.009970 0.998E-04 724.6067
|
||
|
6 -263.514946 0.978E-03 0.637563 0.950E-02 0.010035 0.106E-03 821.4603
|
||
|
7 -263.514589 0.900E-03 0.634511 0.857E-02 0.009998 0.964E-04 895.9115
|
||
|
8 -263.515007 0.900E-03 0.636635 0.768E-02 0.010074 0.118E-03 983.4533
|
||
|
9 -263.515299 0.838E-03 0.639898 0.735E-02 0.010099 0.109E-03 1070.3218
|
||
|
10 -263.515009 0.819E-03 0.636709 0.739E-02 0.010075 0.102E-03 1082.8982
|
||
|
11 -263.514639 0.833E-03 0.632668 0.790E-02 0.010041 0.986E-04 1104.7830
|
||
|
12 -263.514383 0.785E-03 0.630177 0.746E-02 0.010012 0.929E-04 1155.2242
|
||
|
13 -263.514413 0.735E-03 0.630429 0.691E-02 0.010014 0.877E-04 1175.4114
|
||
|
14 -263.514357 0.682E-03 0.630452 0.639E-02 0.009999 0.824E-04 1237.5778
|
||
|
15 -263.514077 0.690E-03 0.627887 0.651E-02 0.009965 0.829E-04 1277.8954
|
||
|
16 -263.514415 0.731E-03 0.631779 0.725E-02 0.009995 0.829E-04 1284.0554
|
||
|
17 -263.514258 0.704E-03 0.630391 0.695E-02 0.009975 0.803E-04 1299.6801
|
||
|
18 -263.514305 0.660E-03 0.630831 0.656E-02 0.009983 0.737E-04 1340.8375
|
||
|
19 -263.514322 0.624E-03 0.630538 0.621E-02 0.009993 0.703E-04 1413.6409
|
||
|
20 -263.514557 0.637E-03 0.631987 0.607E-02 0.010030 0.767E-04 1477.0741
|
||
|
21 -263.514529 0.593E-03 0.631711 0.571E-02 0.010029 0.693E-04 1486.8955
|
||
|
22 -263.514545 0.565E-03 0.631815 0.544E-02 0.010032 0.661E-04 1512.0939
|
||
|
23 -263.514559 0.540E-03 0.631523 0.521E-02 0.010040 0.636E-04 1529.4324
|
||
|
24 -263.514504 0.530E-03 0.630767 0.513E-02 0.010037 0.622E-04 1564.4889
|
||
|
25 -263.514352 0.531E-03 0.629161 0.518E-02 0.010022 0.615E-04 1582.5297
|
||
|
26 -263.514363 0.510E-03 0.629557 0.499E-02 0.010018 0.592E-04 1596.4114
|
||
|
27 -263.514473 0.525E-03 0.630376 0.504E-02 0.010032 0.617E-04 1659.5098
|
||
|
28 -263.514618 0.527E-03 0.631801 0.507E-02 0.010048 0.614E-04 1706.7424
|
||
|
29 -263.514723 0.519E-03 0.632929 0.502E-02 0.010057 0.597E-04 1759.3724
|
||
|
30 -263.514965 0.557E-03 0.635428 0.546E-02 0.010080 0.622E-04 1800.6246
|
||
|
31 -263.515129 0.569E-03 0.637312 0.561E-02 0.010093 0.621E-04 1817.4337
|
||
|
32 -263.515048 0.557E-03 0.636331 0.552E-02 0.010087 0.604E-04 1862.2565
|
||
|
33 -263.515173 0.554E-03 0.637254 0.543E-02 0.010104 0.608E-04 1885.6604
|
||
|
34 -263.515096 0.560E-03 0.636527 0.543E-02 0.010095 0.619E-04 1934.2720
|
||
|
35 -263.515039 0.547E-03 0.636028 0.530E-02 0.010088 0.605E-04 1952.0800
|
||
|
36 -263.515086 0.529E-03 0.636826 0.522E-02 0.010089 0.575E-04 1970.4558
|
||
|
37 -263.515153 0.519E-03 0.637573 0.513E-02 0.010095 0.562E-04 1988.7835
|
||
|
38 -263.515035 0.519E-03 0.636230 0.517E-02 0.010085 0.555E-04 1998.0563
|
||
|
39 -263.515236 0.551E-03 0.638619 0.561E-02 0.010102 0.581E-04 2016.2801
|
||
|
40 -263.515305 0.541E-03 0.639254 0.550E-02 0.010110 0.571E-04 2032.7608
|
||
|
41 -263.515327 0.528E-03 0.639397 0.536E-02 0.010113 0.558E-04 2066.0589
|
||
|
42 -263.515325 0.507E-03 0.639057 0.515E-02 0.010117 0.539E-04 2093.2383
|
||
|
43 -263.515241 0.502E-03 0.638323 0.508E-02 0.010108 0.534E-04 2134.6843
|
||
|
44 -263.515144 0.485E-03 0.637420 0.494E-02 0.010097 0.514E-04 2144.1524
|
||
|
45 -263.515158 0.475E-03 0.637603 0.484E-02 0.010097 0.502E-04 2161.7638
|
||
|
46 -263.515297 0.485E-03 0.639161 0.498E-02 0.010109 0.506E-04 2169.5153
|
||
|
47 -263.515274 0.475E-03 0.638614 0.486E-02 0.010111 0.495E-04 2202.7722
|
||
|
48 -263.515354 0.472E-03 0.639405 0.482E-02 0.010119 0.491E-04 2216.8653
|
||
|
49 -263.515262 0.457E-03 0.638241 0.469E-02 0.010113 0.474E-04 2234.0392
|
||
|
50 -263.515350 0.457E-03 0.639256 0.470E-02 0.010121 0.471E-04 2254.7093
|
||
|
51 -263.515354 0.448E-03 0.639354 0.461E-02 0.010121 0.462E-04 2270.7907
|
||
|
52 -263.515348 0.443E-03 0.639136 0.458E-02 0.010122 0.454E-04 2285.6111
|
||
|
53 -263.515383 0.436E-03 0.639418 0.450E-02 0.010126 0.447E-04 2295.5560
|
||
|
54 -263.515327 0.432E-03 0.638791 0.446E-02 0.010121 0.441E-04 2316.8592
|
||
|
55 -263.515331 0.421E-03 0.638926 0.437E-02 0.010120 0.429E-04 2328.5596
|
||
|
56 -263.515368 0.415E-03 0.639384 0.431E-02 0.010123 0.422E-04 2333.1509
|
||
|
57 -263.515407 0.410E-03 0.639718 0.425E-02 0.010127 0.417E-04 2335.3565
|
||
|
58 -263.515434 0.403E-03 0.640176 0.420E-02 0.010128 0.409E-04 2350.6245
|
||
|
59 -263.515465 0.398E-03 0.640515 0.414E-02 0.010131 0.403E-04 2355.4072
|
||
|
60 -263.515471 0.391E-03 0.640443 0.407E-02 0.010133 0.397E-04 2364.8254
|
||
|
61 -263.515379 0.383E-03 0.639387 0.397E-02 0.010125 0.392E-04 2372.2637
|
||
|
62 -263.515502 0.397E-03 0.640689 0.412E-02 0.010137 0.404E-04 2382.2505
|
||
|
63 -263.515544 0.392E-03 0.641088 0.408E-02 0.010141 0.400E-04 2399.2076
|
||
|
64 -263.515489 0.396E-03 0.640507 0.410E-02 0.010136 0.403E-04 2400.7379
|
||
|
65 -263.515494 0.390E-03 0.640524 0.404E-02 0.010137 0.397E-04 2406.6818
|
||
|
67 -263.515504 0.382E-03 0.640502 0.397E-02 0.010140 0.388E-04 2419.0934
|
||
|
68 -263.515462 0.379E-03 0.640100 0.393E-02 0.010135 0.386E-04 2429.7329
|
||
|
69 -263.515468 0.374E-03 0.640214 0.388E-02 0.010135 0.380E-04 2442.5635
|
||
|
70 -263.515509 0.370E-03 0.640535 0.383E-02 0.010140 0.378E-04 2444.3328
|
||
|
71 -263.515477 0.362E-03 0.640344 0.377E-02 0.010135 0.366E-04 2460.4137
|
||
|
72 -263.515439 0.359E-03 0.640082 0.373E-02 0.010130 0.364E-04 2463.4537
|
||
|
73 -263.515545 0.370E-03 0.641182 0.384E-02 0.010140 0.374E-04 2469.0738
|
||
|
74 -263.515552 0.365E-03 0.641322 0.379E-02 0.010140 0.369E-04 2486.0005
|
||
|
75 -263.515478 0.355E-03 0.640551 0.371E-02 0.010133 0.355E-04 2494.8124
|
||
|
76 -263.515439 0.352E-03 0.640090 0.369E-02 0.010130 0.351E-04 2502.4124
|
||
|
77 -263.515428 0.348E-03 0.639985 0.365E-02 0.010129 0.347E-04 2517.1460
|
||
|
78 -263.515424 0.343E-03 0.640069 0.360E-02 0.010128 0.343E-04 2528.7406
|
||
|
79 -263.515407 0.339E-03 0.639828 0.356E-02 0.010127 0.339E-04 2531.2645
|
||
|
80 -263.515384 0.336E-03 0.639588 0.353E-02 0.010124 0.335E-04 2548.4626
|
||
|
81 -263.515379 0.332E-03 0.639498 0.348E-02 0.010124 0.331E-04 2553.5141
|
||
|
82 -263.515381 0.327E-03 0.639574 0.344E-02 0.010124 0.327E-04 2564.6473
|
||
|
83 -263.515391 0.318E-03 0.639405 0.335E-02 0.010129 0.317E-04 2569.9438
|
||
|
84 -263.515470 0.324E-03 0.640201 0.341E-02 0.010137 0.323E-04 2580.9068
|
||
|
85 -263.515494 0.321E-03 0.640580 0.339E-02 0.010137 0.319E-04 2591.5850
|
||
|
86 -263.515493 0.317E-03 0.640568 0.335E-02 0.010137 0.315E-04 2605.6706
|
||
|
87 -263.515487 0.314E-03 0.640442 0.331E-02 0.010138 0.312E-04 2619.0727
|
||
|
88 -263.515483 0.310E-03 0.640295 0.328E-02 0.010139 0.308E-04 2621.1790
|
||
|
89 -263.515434 0.308E-03 0.639959 0.326E-02 0.010131 0.304E-04 2628.9730
|
||
|
90 -263.515434 0.304E-03 0.639970 0.322E-02 0.010131 0.301E-04 2631.5164
|
||
|
91 -263.515450 0.301E-03 0.640155 0.319E-02 0.010132 0.298E-04 2648.6834
|
||
|
92 -263.515441 0.298E-03 0.640042 0.316E-02 0.010131 0.294E-04 2658.6431
|
||
|
93 -263.515403 0.297E-03 0.639655 0.315E-02 0.010128 0.294E-04 2666.7585
|
||
|
94 -263.515397 0.294E-03 0.639618 0.311E-02 0.010126 0.291E-04 2670.1049
|
||
|
95 -263.515397 0.291E-03 0.639647 0.308E-02 0.010126 0.288E-04 2674.0796
|
||
|
96 -263.515477 0.286E-03 0.640187 0.304E-02 0.010138 0.281E-04 2684.9272
|
||
|
97 -263.515535 0.289E-03 0.640913 0.310E-02 0.010142 0.282E-04 2697.4686
|
||
|
98 -263.515497 0.289E-03 0.640572 0.308E-02 0.010138 0.282E-04 2702.7904
|
||
|
100 -263.515489 0.284E-03 0.640451 0.304E-02 0.010137 0.277E-04 2714.5996
|
||
|
101 -263.515532 0.284E-03 0.640934 0.304E-02 0.010142 0.277E-04 2718.3132
|
||
|
103 -263.515515 0.279E-03 0.640775 0.299E-02 0.010139 0.272E-04 2734.6072
|
||
|
104 -263.515508 0.277E-03 0.640773 0.296E-02 0.010138 0.270E-04 2750.3539
|
||
|
105 -263.515506 0.267E-03 0.640733 0.289E-02 0.010138 0.260E-04 2761.0581
|
||
|
106 -263.515498 0.265E-03 0.640577 0.286E-02 0.010138 0.257E-04 2762.4836
|
||
|
107 -263.515492 0.262E-03 0.640584 0.284E-02 0.010137 0.255E-04 2769.3555
|
||
|
109 -263.515506 0.267E-03 0.640752 0.290E-02 0.010138 0.257E-04 2776.6931
|
||
|
110 -263.515586 0.276E-03 0.641579 0.299E-02 0.010146 0.266E-04 2784.2670
|
||
|
111 -263.515585 0.273E-03 0.641533 0.296E-02 0.010147 0.264E-04 2798.2148
|
||
|
112 -263.515582 0.271E-03 0.641501 0.293E-02 0.010146 0.261E-04 2801.3022
|
||
|
113 -263.515591 0.269E-03 0.641614 0.291E-02 0.010147 0.259E-04 2813.2649
|
||
|
114 -263.515626 0.269E-03 0.641872 0.290E-02 0.010151 0.261E-04 2825.5534
|
||
|
115 -263.515622 0.265E-03 0.641812 0.287E-02 0.010152 0.255E-04 2834.1616
|
||
|
117 -263.515644 0.261E-03 0.641908 0.283E-02 0.010156 0.253E-04 2837.8050
|
||
|
118 -263.515695 0.264E-03 0.642386 0.285E-02 0.010161 0.256E-04 2846.1035
|
||
|
119 -263.515686 0.262E-03 0.642297 0.283E-02 0.010160 0.254E-04 2849.5586
|
||
|
120 -263.515717 0.262E-03 0.642669 0.283E-02 0.010163 0.253E-04 2863.0934
|
||
|
121 -263.515725 0.260E-03 0.642751 0.280E-02 0.010163 0.251E-04 2865.6603
|
||
|
122 -263.515713 0.258E-03 0.642681 0.278E-02 0.010161 0.250E-04 2875.6999
|
||
|
123 -263.515755 0.259E-03 0.643049 0.278E-02 0.010166 0.253E-04 2892.0406
|
||
|
124 -263.515729 0.261E-03 0.642619 0.280E-02 0.010166 0.254E-04 2907.9531
|
||
|
125 -263.515750 0.259E-03 0.642792 0.279E-02 0.010169 0.253E-04 2919.4479
|
||
|
126 -263.515729 0.258E-03 0.642631 0.277E-02 0.010166 0.253E-04 2933.2623
|
||
|
127 -263.515715 0.256E-03 0.642510 0.275E-02 0.010164 0.251E-04 2935.7042
|
||
|
128 -263.515692 0.255E-03 0.642346 0.273E-02 0.010161 0.251E-04 2949.5900
|
||
|
129 -263.515699 0.254E-03 0.642434 0.271E-02 0.010162 0.249E-04 2954.7046
|
||
|
131 -263.515682 0.250E-03 0.642203 0.268E-02 0.010161 0.245E-04 2963.9979
|
||
|
132 -263.515682 0.248E-03 0.642163 0.266E-02 0.010161 0.243E-04 2966.7805
|
||
|
133 -263.515706 0.247E-03 0.642455 0.265E-02 0.010163 0.242E-04 2971.2306
|
||
|
134 -263.515760 0.246E-03 0.643012 0.263E-02 0.010168 0.243E-04 2980.8424
|
||
|
135 -263.515772 0.245E-03 0.643073 0.261E-02 0.010170 0.242E-04 2986.1879
|
||
|
136 -263.515779 0.243E-03 0.643162 0.260E-02 0.010170 0.240E-04 2995.8097
|
||
|
137 -263.515769 0.241E-03 0.643082 0.258E-02 0.010169 0.238E-04 3011.9977
|
||
|
138 -263.515740 0.241E-03 0.642756 0.258E-02 0.010167 0.238E-04 3020.1756
|
||
|
139 -263.515738 0.240E-03 0.642720 0.256E-02 0.010167 0.236E-04 3023.3418
|
||
|
141 -263.515742 0.236E-03 0.642750 0.252E-02 0.010167 0.233E-04 3034.5140
|
||
|
142 -263.515747 0.233E-03 0.642789 0.249E-02 0.010168 0.228E-04 3043.1475
|
||
|
143 -263.515744 0.231E-03 0.642752 0.248E-02 0.010167 0.227E-04 3055.4940
|
||
|
144 -263.515742 0.230E-03 0.642745 0.246E-02 0.010167 0.225E-04 3061.1571
|
||
|
145 -263.515743 0.228E-03 0.642661 0.244E-02 0.010168 0.224E-04 3064.5625
|
||
|
146 -263.515762 0.227E-03 0.642870 0.244E-02 0.010170 0.223E-04 3073.5664
|
||
|
147 -263.515731 0.228E-03 0.642568 0.244E-02 0.010167 0.224E-04 3085.8763
|
||
|
148 -263.515746 0.227E-03 0.642728 0.243E-02 0.010168 0.223E-04 3094.0709
|
||
|
149 -263.515762 0.226E-03 0.642927 0.242E-02 0.010169 0.221E-04 3102.8445
|
||
|
150 -263.515766 0.224E-03 0.643033 0.239E-02 0.010169 0.220E-04 3106.0796
|
||
|
151 -263.515748 0.223E-03 0.642846 0.239E-02 0.010167 0.219E-04 3117.5017
|
||
|
152 -263.515792 0.226E-03 0.643333 0.242E-02 0.010171 0.221E-04 3129.0374
|
||
|
153 -263.515790 0.225E-03 0.643344 0.240E-02 0.010171 0.220E-04 3140.4977
|
||
|
154 -263.515800 0.223E-03 0.643524 0.239E-02 0.010171 0.218E-04 3153.1183
|
||
|
155 -263.515791 0.222E-03 0.643392 0.238E-02 0.010170 0.217E-04 3165.8130
|
||
|
156 -263.515813 0.222E-03 0.643637 0.238E-02 0.010172 0.217E-04 3172.1573
|
||
|
157 -263.515834 0.221E-03 0.643829 0.237E-02 0.010174 0.215E-04 3181.5692
|
||
|
158 -263.515893 0.227E-03 0.644468 0.244E-02 0.010180 0.220E-04 3188.0340
|
||
|
159 -263.515929 0.228E-03 0.644876 0.246E-02 0.010183 0.222E-04 3196.3660
|
||
|
160 -263.515912 0.228E-03 0.644732 0.245E-02 0.010181 0.221E-04 3205.3664
|
||
|
161 -263.515907 0.226E-03 0.644619 0.244E-02 0.010181 0.220E-04 3210.1836
|
||
|
162 -263.515911 0.225E-03 0.644646 0.242E-02 0.010182 0.218E-04 3214.7935
|
||
|
163 -263.515947 0.226E-03 0.645013 0.244E-02 0.010185 0.220E-04 3227.9150
|
||
|
165 -263.515957 0.224E-03 0.645112 0.241E-02 0.010186 0.217E-04 3241.5367
|
||
|
167 -263.515968 0.222E-03 0.645322 0.239E-02 0.010186 0.215E-04 3247.5985
|
||
|
168 -263.516001 0.221E-03 0.645715 0.239E-02 0.010189 0.213E-04 3255.1236
|
||
|
169 -263.515975 0.222E-03 0.645474 0.239E-02 0.010186 0.214E-04 3265.8050
|
||
|
170 -263.515994 0.221E-03 0.645716 0.239E-02 0.010187 0.213E-04 3277.6451
|
||
|
171 -263.515980 0.220E-03 0.645531 0.238E-02 0.010186 0.212E-04 3290.8189
|
||
|
172 -263.515988 0.219E-03 0.645650 0.237E-02 0.010187 0.211E-04 3301.4891
|
||
|
173 -263.515990 0.218E-03 0.645681 0.236E-02 0.010187 0.210E-04 3304.0651
|
||
|
174 -263.515973 0.217E-03 0.645552 0.235E-02 0.010185 0.209E-04 3313.7912
|
||
|
175 -263.515970 0.216E-03 0.645558 0.233E-02 0.010184 0.208E-04 3325.7124
|
||
|
176 -263.515985 0.216E-03 0.645732 0.233E-02 0.010186 0.208E-04 3333.4732
|
||
|
177 -263.516001 0.215E-03 0.645880 0.232E-02 0.010187 0.207E-04 3342.0289
|
||
|
179 -263.516042 0.210E-03 0.646320 0.225E-02 0.010191 0.204E-04 3345.0121
|
||
|
180 -263.516032 0.209E-03 0.646169 0.225E-02 0.010191 0.203E-04 3347.2743
|
||
|
181 -263.516037 0.208E-03 0.646220 0.223E-02 0.010191 0.202E-04 3360.1876
|
||
|
182 -263.516059 0.208E-03 0.646456 0.223E-02 0.010193 0.202E-04 3372.8021
|
||
|
183 -263.516083 0.208E-03 0.646698 0.224E-02 0.010196 0.202E-04 3374.7623
|
||
|
185 -263.516112 0.207E-03 0.647046 0.223E-02 0.010198 0.201E-04 3376.9462
|
||
|
186 -263.516111 0.206E-03 0.647027 0.221E-02 0.010198 0.200E-04 3385.5829
|
||
|
188 -263.516133 0.203E-03 0.647224 0.218E-02 0.010201 0.198E-04 3394.8855
|
||
|
189 -263.516154 0.203E-03 0.647461 0.218E-02 0.010203 0.198E-04 3403.0504
|
||
|
190 -263.516154 0.202E-03 0.647465 0.217E-02 0.010203 0.197E-04 3412.0174
|
||
|
191 -263.516144 0.201E-03 0.647316 0.217E-02 0.010202 0.196E-04 3421.6391
|
||
|
192 -263.516159 0.201E-03 0.647495 0.216E-02 0.010204 0.195E-04 3426.4875
|
||
|
193 -263.516154 0.200E-03 0.647425 0.215E-02 0.010203 0.194E-04 3432.8653
|
||
|
194 -263.516136 0.200E-03 0.647233 0.215E-02 0.010201 0.194E-04 3445.0724
|
||
|
195 -263.516126 0.199E-03 0.647135 0.214E-02 0.010201 0.193E-04 3449.1659
|
||
|
196 -263.516118 0.198E-03 0.647025 0.213E-02 0.010200 0.192E-04 3454.3175
|
||
|
197 -263.516116 0.194E-03 0.647075 0.209E-02 0.010199 0.189E-04 3458.7829
|
||
|
198 -263.516098 0.194E-03 0.646883 0.209E-02 0.010197 0.189E-04 3468.8189
|
||
|
199 -263.516084 0.194E-03 0.646752 0.208E-02 0.010195 0.188E-04 3469.8903
|
||
|
201 -263.516082 0.192E-03 0.646727 0.206E-02 0.010195 0.186E-04 3479.6967
|
||
|
202 -263.516088 0.191E-03 0.646765 0.205E-02 0.010196 0.186E-04 3481.7598
|
||
|
203 -263.516089 0.190E-03 0.646761 0.204E-02 0.010196 0.185E-04 3493.4480
|
||
|
205 -263.516089 0.188E-03 0.646716 0.203E-02 0.010197 0.183E-04 3496.7315
|
||
|
206 -263.516104 0.188E-03 0.646858 0.202E-02 0.010198 0.183E-04 3499.3025
|
||
|
207 -263.516102 0.186E-03 0.646758 0.199E-02 0.010199 0.181E-04 3511.2378
|
||
|
208 -263.516104 0.185E-03 0.646783 0.199E-02 0.010200 0.180E-04 3516.3017
|
||
|
210 -263.516132 0.184E-03 0.647081 0.198E-02 0.010202 0.179E-04 3519.6709
|
||
|
212 -263.516156 0.183E-03 0.647388 0.197E-02 0.010204 0.178E-04 3525.0208
|
||
|
213 -263.516151 0.183E-03 0.647310 0.197E-02 0.010204 0.177E-04 3532.2002
|
||
|
214 -263.516126 0.183E-03 0.647047 0.198E-02 0.010201 0.178E-04 3539.0554
|
||
|
215 -263.516136 0.183E-03 0.647146 0.197E-02 0.010202 0.178E-04 3548.8832
|
||
|
216 -263.516133 0.182E-03 0.647070 0.196E-02 0.010202 0.177E-04 3558.5808
|
||
|
217 -263.516125 0.181E-03 0.646961 0.196E-02 0.010202 0.176E-04 3565.9370
|
||
|
218 -263.516114 0.181E-03 0.646840 0.195E-02 0.010201 0.176E-04 3577.2242
|
||
|
220 -263.516119 0.179E-03 0.646852 0.192E-02 0.010202 0.175E-04 3581.6918
|
||
|
221 -263.516122 0.178E-03 0.646885 0.192E-02 0.010202 0.174E-04 3589.7770
|
||
|
222 -263.516129 0.178E-03 0.646980 0.191E-02 0.010203 0.173E-04 3592.5305
|
||
|
223 -263.516116 0.177E-03 0.646837 0.191E-02 0.010202 0.173E-04 3595.6446
|
||
|
224 -263.516110 0.177E-03 0.646759 0.190E-02 0.010201 0.172E-04 3605.7396
|
||
|
226 -263.516130 0.175E-03 0.646987 0.189E-02 0.010203 0.171E-04 3613.5584
|
||
|
227 -263.516134 0.175E-03 0.647052 0.188E-02 0.010203 0.170E-04 3621.4167
|
||
|
228 -263.516134 0.174E-03 0.647090 0.187E-02 0.010203 0.169E-04 3633.5094
|
||
|
229 -263.516130 0.173E-03 0.647026 0.187E-02 0.010202 0.169E-04 3642.5734
|
||
|
230 -263.516120 0.173E-03 0.646900 0.186E-02 0.010202 0.168E-04 3646.9088
|
||
|
231 -263.516102 0.173E-03 0.646734 0.186E-02 0.010200 0.168E-04 3655.1304
|
||
|
232 -263.516040 0.174E-03 0.646211 0.187E-02 0.010192 0.168E-04 3664.8515
|
||
|
234 -263.516040 0.172E-03 0.646207 0.186E-02 0.010192 0.167E-04 3672.2553
|
||
|
235 -263.516046 0.172E-03 0.646295 0.185E-02 0.010193 0.166E-04 3677.9080
|
||
|
236 -263.516060 0.172E-03 0.646404 0.185E-02 0.010194 0.166E-04 3681.3953
|
||
|
237 -263.516064 0.171E-03 0.646425 0.184E-02 0.010195 0.165E-04 3684.9371
|
||
|
239 -263.516086 0.171E-03 0.646680 0.184E-02 0.010197 0.165E-04 3688.4681
|
||
|
240 -263.516081 0.170E-03 0.646621 0.183E-02 0.010197 0.165E-04 3691.0382
|
||
|
241 -263.516078 0.169E-03 0.646591 0.183E-02 0.010196 0.164E-04 3697.0329
|
||
|
242 -263.516072 0.169E-03 0.646521 0.182E-02 0.010196 0.163E-04 3703.2681
|
||
|
243 -263.516075 0.168E-03 0.646569 0.181E-02 0.010196 0.163E-04 3705.5730
|
||
|
244 -263.516084 0.168E-03 0.646638 0.181E-02 0.010197 0.162E-04 3715.3218
|
||
|
245 -263.516089 0.167E-03 0.646696 0.180E-02 0.010197 0.162E-04 3721.7400
|
||
|
247 -263.516077 0.166E-03 0.646588 0.179E-02 0.010196 0.161E-04 3726.6212
|
||
|
248 -263.516059 0.167E-03 0.646411 0.179E-02 0.010194 0.162E-04 3735.3025
|
||
|
249 -263.516065 0.166E-03 0.646456 0.179E-02 0.010195 0.161E-04 3736.9368
|
||
|
250 -263.516069 0.166E-03 0.646505 0.178E-02 0.010195 0.161E-04 3740.6042
|
||
|
251 -263.516068 0.165E-03 0.646472 0.177E-02 0.010196 0.160E-04 3752.0849
|
||
|
253 -263.516079 0.164E-03 0.646567 0.177E-02 0.010197 0.160E-04 3757.6662
|
||
|
254 -263.516104 0.166E-03 0.646813 0.178E-02 0.010200 0.162E-04 3761.4381
|
||
|
255 -263.516097 0.165E-03 0.646736 0.177E-02 0.010199 0.161E-04 3768.2282
|
||
|
256 -263.516077 0.166E-03 0.646519 0.178E-02 0.010197 0.162E-04 3771.0389
|
||
|
257 -263.516072 0.165E-03 0.646462 0.177E-02 0.010197 0.161E-04 3781.0755
|
||
|
258 -263.516055 0.165E-03 0.646279 0.177E-02 0.010195 0.161E-04 3790.4652
|
||
|
259 -263.516058 0.165E-03 0.646297 0.177E-02 0.010195 0.161E-04 3795.7973
|
||
|
260 -263.516064 0.164E-03 0.646370 0.176E-02 0.010196 0.160E-04 3804.0854
|
||
|
262 -263.516024 0.163E-03 0.646028 0.175E-02 0.010191 0.158E-04 3808.6638
|
||
|
263 -263.516012 0.163E-03 0.645896 0.175E-02 0.010190 0.158E-04 3817.9583
|
||
|
264 -263.516014 0.162E-03 0.645922 0.174E-02 0.010190 0.158E-04 3826.0504
|
||
|
265 -263.516015 0.162E-03 0.645932 0.174E-02 0.010190 0.157E-04 3828.9541
|
||
|
266 -263.516022 0.161E-03 0.646006 0.173E-02 0.010191 0.157E-04 3838.4001
|
||
|
267 -263.516022 0.161E-03 0.646004 0.173E-02 0.010191 0.156E-04 3844.7343
|
||
|
268 -263.516023 0.160E-03 0.646023 0.172E-02 0.010191 0.155E-04 3847.9461
|
||
|
269 -263.516037 0.160E-03 0.646171 0.172E-02 0.010192 0.155E-04 3850.0569
|
||
|
270 -263.516043 0.160E-03 0.646246 0.172E-02 0.010193 0.155E-04 3857.9285
|
||
|
271 -263.516040 0.159E-03 0.646218 0.171E-02 0.010193 0.154E-04 3861.8372
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
1.019256169509782E-002
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.030602 GB ] [ VIRT MEM : 16.317009 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5399.877290 s ] [ CPU TIME: 684043.670451 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310705
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.030602 GB ] [ VIRT MEM : 16.317009 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5400.039008 s ] [ CPU TIME: 684062.942115 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310705
|
||
|
* pt2_n_tasks_max 132
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9065984278212601
|
||
|
|
||
|
Summary at N_det = 1310720
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.43627718
|
||
|
# PT2 -0.07976291 0.00015910
|
||
|
# rPT2 -0.07895813 0.00015750
|
||
|
#
|
||
|
# E+PT2 -263.51604009 0.00015910
|
||
|
# E+rPT2 -263.51523531 0.00015750
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1310720
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.206709386349937E-003
|
||
|
E = -263.436277179917
|
||
|
Variance = 0.646217899126175 +/- 1.709180250578131E-003
|
||
|
PT norm = 0.100958217570923 +/- 7.643390638496976E-005
|
||
|
PT2 = -7.976291236710001E-002 +/- 1.591032703869739E-004
|
||
|
rPT2 = -7.895812678847909E-002 +/- 1.574979626854503E-004
|
||
|
E+PT2 = -263.516040092284 +/- 1.591032703869739E-004
|
||
|
E+rPT2 = -263.515235306706 +/- 1.574979626854503E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.49722491755
|
||
|
Vee = 295.606492998026
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.184161466123
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0870 -263.57724341
|
||
|
-0.0955 -263.57792835
|
||
|
-0.1054 -263.57702901
|
||
|
-0.1178 -263.57593420
|
||
|
-0.1346 -263.57357037
|
||
|
-0.1584 -263.56981483
|
||
|
-0.1915 -263.56470868
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 222892
|
||
|
* Number of unique beta determinants 222887
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.328682 GB ] [ VIRT MEM : 16.168587 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5426.484748 s ] [ CPU TIME: 687358.830742 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) 4.841963965445757
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4362771799 0.003207 0.183E-02
|
||
|
1 -263.4496357829 0.003168 0.225E-03
|
||
|
2 -263.4499842947 0.003303 0.213E-04
|
||
|
3 -263.4500462674 0.003366 0.253E-05
|
||
|
4 -263.4500609309 0.003383 0.595E-06
|
||
|
5 -263.4500649057 0.003387 0.162E-06
|
||
|
6 -263.4500658826 0.003391 0.367E-07
|
||
|
7 -263.4500661057 0.003392 0.817E-08
|
||
|
8 -263.4500661529 0.003393 0.187E-08
|
||
|
9 -263.4500661635 0.003393 0.432E-09
|
||
|
10 -263.4500661660 0.003394 0.105E-09
|
||
|
11 -263.4500661666 0.003394 0.264E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 6.912632 GB ] [ VIRT MEM : 19.381390 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5701.470708 s ] [ CPU TIME: 722038.473717 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.061024 GB ] [ VIRT MEM : 15.857937 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5701.758656 s ] [ CPU TIME: 722059.496948 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4500661665895
|
||
|
* S^2 of state 1 0.3393877929257821E-02
|
||
|
* Saved determinants 2621440
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.054077 GB ] [ VIRT MEM : 15.868683 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5715.951053 s ] [ CPU TIME: 722263.838751 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621426
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.108353 GB ] [ VIRT MEM : 15.917503 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5716.682244 s ] [ CPU TIME: 722350.873281 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621426
|
||
|
* pt2_n_tasks_max 263
|
||
|
* PT2 Energy denominator -263.4500661665895
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.440594 GB ] [ VIRT MEM : 16.276714 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5717.412134 s ] [ CPU TIME: 722444.290966 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621426
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 4.440834 GB ] [ VIRT MEM : 16.276714 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5717.448983 s ] [ CPU TIME: 722449.004431 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621426
|
||
|
* pt2_n_tasks_max 263
|
||
|
* Number of tasks 2893500
|
||
|
* Number of fragmented tasks 11354
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 50.31359884522855
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.521508 0.380E-02 0.590508 0.450E-01 0.008959 0.321E-03 1598.8989
|
||
|
4 -263.523782 0.359E-02 0.616181 0.414E-01 0.009153 0.306E-03 1945.4659
|
||
|
5 -263.523059 0.282E-02 0.605879 0.333E-01 0.009122 0.231E-03 2234.5412
|
||
|
6 -263.522462 0.236E-02 0.600177 0.276E-01 0.009053 0.200E-03 2533.1637
|
||
|
7 -263.522593 0.198E-02 0.601329 0.231E-01 0.009066 0.169E-03 2727.0717
|
||
|
8 -263.522603 0.169E-02 0.601702 0.198E-01 0.009065 0.144E-03 2997.9499
|
||
|
9 -263.522285 0.152E-02 0.597600 0.178E-01 0.009045 0.129E-03 3261.8608
|
||
|
10 -263.522066 0.138E-02 0.594879 0.162E-01 0.009030 0.117E-03 3299.1977
|
||
|
11 -263.522208 0.125E-02 0.596190 0.147E-01 0.009047 0.106E-03 3377.1232
|
||
|
12 -263.522272 0.114E-02 0.596614 0.134E-01 0.009052 0.965E-04 3542.5611
|
||
|
13 -263.522557 0.109E-02 0.600743 0.130E-01 0.009067 0.899E-04 3603.3463
|
||
|
14 -263.522324 0.104E-02 0.598309 0.123E-01 0.009045 0.861E-04 3806.2818
|
||
|
15 -263.522347 0.960E-03 0.598392 0.114E-01 0.009046 0.802E-04 3935.2189
|
||
|
16 -263.522290 0.899E-03 0.596970 0.107E-01 0.009050 0.750E-04 3954.1082
|
||
|
17 -263.522466 0.857E-03 0.598636 0.102E-01 0.009069 0.710E-04 3998.6499
|
||
|
18 -263.522544 0.811E-03 0.598976 0.966E-02 0.009083 0.683E-04 4114.9078
|
||
|
19 -263.522492 0.766E-03 0.598827 0.906E-02 0.009072 0.663E-04 4310.8676
|
||
|
20 -263.522182 0.792E-03 0.595326 0.930E-02 0.009044 0.688E-04 4535.5993
|
||
|
21 -263.522046 0.765E-03 0.593644 0.900E-02 0.009034 0.662E-04 4556.0487
|
||
|
22 -263.521991 0.739E-03 0.592917 0.867E-02 0.009030 0.643E-04 4612.5782
|
||
|
23 -263.522073 0.711E-03 0.593798 0.833E-02 0.009034 0.616E-04 4657.7797
|
||
|
24 -263.522206 0.694E-03 0.595143 0.809E-02 0.009047 0.604E-04 4759.0075
|
||
|
25 -263.522091 0.687E-03 0.593889 0.796E-02 0.009038 0.601E-04 4810.7672
|
||
|
26 -263.522137 0.661E-03 0.594505 0.767E-02 0.009041 0.577E-04 4852.4859
|
||
|
27 -263.522281 0.653E-03 0.595927 0.751E-02 0.009055 0.575E-04 5036.3345
|
||
|
28 -263.522118 0.653E-03 0.594233 0.751E-02 0.009040 0.574E-04 5189.9568
|
||
|
29 -263.522062 0.635E-03 0.593819 0.721E-02 0.009030 0.570E-04 5320.3139
|
||
|
30 -263.522213 0.632E-03 0.595715 0.723E-02 0.009042 0.562E-04 5452.6521
|
||
|
31 -263.522326 0.622E-03 0.596953 0.710E-02 0.009053 0.555E-04 5495.0509
|
||
|
32 -263.522352 0.603E-03 0.597379 0.688E-02 0.009053 0.537E-04 5617.8829
|
||
|
33 -263.522649 0.657E-03 0.600423 0.725E-02 0.009082 0.612E-04 5675.0916
|
||
|
34 -263.522807 0.657E-03 0.602055 0.722E-02 0.009096 0.611E-04 5830.2140
|
||
|
35 -263.522808 0.646E-03 0.602110 0.708E-02 0.009097 0.602E-04 5883.2226
|
||
|
36 -263.522821 0.628E-03 0.602256 0.688E-02 0.009098 0.585E-04 5948.7485
|
||
|
37 -263.522770 0.610E-03 0.602049 0.665E-02 0.009088 0.576E-04 5987.6844
|
||
|
38 -263.522691 0.599E-03 0.601264 0.652E-02 0.009080 0.566E-04 6015.8976
|
||
|
39 -263.522561 0.596E-03 0.600180 0.644E-02 0.009062 0.574E-04 6062.6975
|
||
|
40 -263.522659 0.589E-03 0.601360 0.639E-02 0.009070 0.564E-04 6111.0895
|
||
|
41 -263.522564 0.582E-03 0.600358 0.631E-02 0.009061 0.558E-04 6220.6054
|
||
|
42 -263.522465 0.568E-03 0.599206 0.617E-02 0.009053 0.546E-04 6328.2159
|
||
|
43 -263.522402 0.558E-03 0.598571 0.605E-02 0.009047 0.536E-04 6448.9369
|
||
|
44 -263.522332 0.557E-03 0.597948 0.604E-02 0.009038 0.534E-04 6475.5994
|
||
|
45 -263.522325 0.545E-03 0.597826 0.591E-02 0.009038 0.522E-04 6522.5359
|
||
|
46 -263.522300 0.533E-03 0.597539 0.578E-02 0.009036 0.511E-04 6547.2809
|
||
|
47 -263.522295 0.518E-03 0.597491 0.557E-02 0.009035 0.502E-04 6643.0326
|
||
|
48 -263.522395 0.517E-03 0.598596 0.556E-02 0.009044 0.499E-04 6684.0461
|
||
|
49 -263.522292 0.516E-03 0.597568 0.554E-02 0.009034 0.500E-04 6723.0052
|
||
|
50 -263.522249 0.510E-03 0.596876 0.549E-02 0.009032 0.494E-04 6779.6960
|
||
|
51 -263.522205 0.502E-03 0.596481 0.539E-02 0.009027 0.487E-04 6832.3039
|
||
|
52 -263.522169 0.493E-03 0.596317 0.529E-02 0.009021 0.482E-04 6875.5914
|
||
|
53 -263.522277 0.501E-03 0.597327 0.536E-02 0.009034 0.492E-04 6907.7759
|
||
|
54 -263.522222 0.495E-03 0.596797 0.528E-02 0.009028 0.486E-04 6961.8891
|
||
|
55 -263.522199 0.486E-03 0.596684 0.519E-02 0.009025 0.478E-04 7002.8810
|
||
|
56 -263.522110 0.485E-03 0.595561 0.521E-02 0.009019 0.473E-04 7027.7565
|
||
|
57 -263.522093 0.477E-03 0.595496 0.512E-02 0.009016 0.465E-04 7030.9749
|
||
|
58 -263.522129 0.470E-03 0.595874 0.504E-02 0.009019 0.458E-04 7072.8052
|
||
|
59 -263.522177 0.464E-03 0.596422 0.499E-02 0.009023 0.452E-04 7080.8180
|
||
|
60 -263.522152 0.457E-03 0.596348 0.490E-02 0.009019 0.446E-04 7099.2534
|
||
|
61 -263.522042 0.463E-03 0.595234 0.495E-02 0.009008 0.453E-04 7127.7122
|
||
|
62 -263.522034 0.459E-03 0.594931 0.493E-02 0.009010 0.448E-04 7152.4217
|
||
|
63 -263.522096 0.456E-03 0.595655 0.490E-02 0.009015 0.443E-04 7196.0117
|
||
|
64 -263.522081 0.455E-03 0.595415 0.492E-02 0.009014 0.441E-04 7199.0594
|
||
|
65 -263.522023 0.452E-03 0.594771 0.489E-02 0.009009 0.437E-04 7216.5031
|
||
|
66 -263.522100 0.452E-03 0.595614 0.489E-02 0.009016 0.436E-04 7219.1874
|
||
|
67 -263.522028 0.451E-03 0.594843 0.487E-02 0.009009 0.435E-04 7243.5865
|
||
|
68 -263.521938 0.453E-03 0.593938 0.489E-02 0.009000 0.439E-04 7268.8547
|
||
|
69 -263.521902 0.448E-03 0.593439 0.484E-02 0.008998 0.433E-04 7303.9369
|
||
|
70 -263.521859 0.444E-03 0.592939 0.480E-02 0.008995 0.428E-04 7310.6059
|
||
|
71 -263.521929 0.443E-03 0.593880 0.481E-02 0.008999 0.425E-04 7353.0983
|
||
|
72 -263.521938 0.437E-03 0.593941 0.474E-02 0.009000 0.419E-04 7360.6433
|
||
|
73 -263.521875 0.436E-03 0.593374 0.471E-02 0.008992 0.421E-04 7369.9012
|
||
|
74 -263.521866 0.430E-03 0.593243 0.465E-02 0.008992 0.415E-04 7416.3136
|
||
|
75 -263.521888 0.428E-03 0.593399 0.463E-02 0.008994 0.411E-04 7431.3564
|
||
|
76 -263.521860 0.423E-03 0.593179 0.457E-02 0.008991 0.407E-04 7445.6888
|
||
|
77 -263.521804 0.422E-03 0.592595 0.455E-02 0.008986 0.405E-04 7487.1178
|
||
|
78 -263.521779 0.417E-03 0.592333 0.450E-02 0.008983 0.401E-04 7518.3170
|
||
|
79 -263.521744 0.413E-03 0.591909 0.446E-02 0.008981 0.397E-04 7528.3441
|
||
|
80 -263.521799 0.412E-03 0.592484 0.444E-02 0.008986 0.395E-04 7571.0595
|
||
|
81 -263.521746 0.410E-03 0.591946 0.442E-02 0.008981 0.394E-04 7584.2752
|
||
|
82 -263.521769 0.402E-03 0.592211 0.431E-02 0.008982 0.390E-04 7616.7888
|
||
|
83 -263.521759 0.397E-03 0.592098 0.426E-02 0.008981 0.386E-04 7621.0538
|
||
|
84 -263.521783 0.393E-03 0.592342 0.421E-02 0.008983 0.381E-04 7655.2576
|
||
|
85 -263.521792 0.388E-03 0.592438 0.416E-02 0.008984 0.377E-04 7681.2611
|
||
|
86 -263.521752 0.386E-03 0.591990 0.414E-02 0.008980 0.374E-04 7711.9060
|
||
|
87 -263.521822 0.388E-03 0.592514 0.412E-02 0.008989 0.381E-04 7749.7495
|
||
|
89 -263.521840 0.376E-03 0.592691 0.399E-02 0.008992 0.371E-04 7782.0261
|
||
|
90 -263.521818 0.373E-03 0.592508 0.395E-02 0.008990 0.368E-04 7792.2430
|
||
|
91 -263.521761 0.373E-03 0.591929 0.395E-02 0.008984 0.369E-04 7834.6514
|
||
|
92 -263.521735 0.370E-03 0.591573 0.392E-02 0.008982 0.365E-04 7863.3170
|
||
|
93 -263.521772 0.368E-03 0.591940 0.390E-02 0.008986 0.363E-04 7886.4091
|
||
|
94 -263.521722 0.367E-03 0.591401 0.389E-02 0.008981 0.363E-04 7895.1552
|
||
|
95 -263.521803 0.372E-03 0.592394 0.398E-02 0.008988 0.364E-04 7907.5186
|
||
|
96 -263.521769 0.372E-03 0.592125 0.399E-02 0.008984 0.362E-04 7933.2467
|
||
|
97 -263.521805 0.370E-03 0.592555 0.397E-02 0.008987 0.360E-04 7973.0694
|
||
|
98 -263.521788 0.367E-03 0.592386 0.394E-02 0.008985 0.357E-04 7986.6117
|
||
|
99 -263.521794 0.363E-03 0.592376 0.390E-02 0.008986 0.353E-04 7987.9317
|
||
|
100 -263.521807 0.360E-03 0.592560 0.386E-02 0.008987 0.350E-04 8014.2593
|
||
|
101 -263.521803 0.356E-03 0.592505 0.382E-02 0.008987 0.346E-04 8028.3713
|
||
|
103 -263.521765 0.354E-03 0.592224 0.380E-02 0.008982 0.345E-04 8072.2647
|
||
|
104 -263.521774 0.349E-03 0.592280 0.373E-02 0.008983 0.342E-04 8107.8842
|
||
|
105 -263.521825 0.349E-03 0.592806 0.373E-02 0.008988 0.342E-04 8143.3636
|
||
|
106 -263.521804 0.347E-03 0.592593 0.370E-02 0.008985 0.340E-04 8147.0605
|
||
|
107 -263.521794 0.344E-03 0.592444 0.367E-02 0.008985 0.336E-04 8164.7102
|
||
|
109 -263.521867 0.341E-03 0.593314 0.366E-02 0.008991 0.334E-04 8185.2077
|
||
|
110 -263.521826 0.341E-03 0.592904 0.365E-02 0.008987 0.333E-04 8205.7162
|
||
|
111 -263.521829 0.338E-03 0.592970 0.361E-02 0.008987 0.330E-04 8241.6405
|
||
|
112 -263.521793 0.337E-03 0.592613 0.360E-02 0.008983 0.329E-04 8247.8128
|
||
|
113 -263.521777 0.335E-03 0.592384 0.356E-02 0.008983 0.332E-04 8275.5840
|
||
|
114 -263.521803 0.333E-03 0.592537 0.353E-02 0.008987 0.332E-04 8307.2868
|
||
|
115 -263.521839 0.332E-03 0.592898 0.352E-02 0.008990 0.331E-04 8328.9985
|
||
|
116 -263.521843 0.329E-03 0.592991 0.349E-02 0.008990 0.328E-04 8334.2286
|
||
|
117 -263.521836 0.327E-03 0.592897 0.346E-02 0.008990 0.325E-04 8341.4330
|
||
|
118 -263.521908 0.332E-03 0.593738 0.353E-02 0.008996 0.327E-04 8359.7917
|
||
|
119 -263.521958 0.333E-03 0.594274 0.354E-02 0.009001 0.328E-04 8370.4846
|
||
|
120 -263.521954 0.330E-03 0.594282 0.351E-02 0.009000 0.326E-04 8404.7612
|
||
|
121 -263.522009 0.332E-03 0.594883 0.354E-02 0.009005 0.327E-04 8414.3638
|
||
|
122 -263.521969 0.331E-03 0.594474 0.353E-02 0.009001 0.327E-04 8437.7486
|
||
|
123 -263.521981 0.329E-03 0.594571 0.350E-02 0.009003 0.325E-04 8476.8277
|
||
|
124 -263.521928 0.327E-03 0.594041 0.349E-02 0.008998 0.322E-04 8516.3452
|
||
|
125 -263.521921 0.325E-03 0.593933 0.347E-02 0.008998 0.319E-04 8553.0709
|
||
|
126 -263.521911 0.322E-03 0.593782 0.344E-02 0.008997 0.317E-04 8590.1862
|
||
|
127 -263.521894 0.320E-03 0.593568 0.342E-02 0.008996 0.315E-04 8598.7220
|
||
|
128 -263.521864 0.319E-03 0.593240 0.341E-02 0.008993 0.313E-04 8632.0641
|
||
|
129 -263.521856 0.317E-03 0.593191 0.339E-02 0.008992 0.311E-04 8639.8971
|
||
|
131 -263.521784 0.316E-03 0.592370 0.338E-02 0.008986 0.310E-04 8677.5119
|
||
|
132 -263.521787 0.316E-03 0.592488 0.337E-02 0.008984 0.312E-04 8684.4718
|
||
|
133 -263.521767 0.315E-03 0.592222 0.336E-02 0.008983 0.310E-04 8691.6108
|
||
|
134 -263.521718 0.316E-03 0.591727 0.337E-02 0.008978 0.311E-04 8715.1929
|
||
|
135 -263.521687 0.315E-03 0.591359 0.337E-02 0.008976 0.310E-04 8733.5392
|
||
|
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|
||
|
312 -263.521551 0.181E-03 0.589729 0.195E-02 0.008964 0.174E-04 11566.8146
|
||
|
313 -263.521534 0.181E-03 0.589537 0.195E-02 0.008962 0.174E-04 11573.5549
|
||
|
314 -263.521541 0.181E-03 0.589613 0.195E-02 0.008963 0.174E-04 11590.2002
|
||
|
316 -263.521556 0.179E-03 0.589771 0.193E-02 0.008964 0.172E-04 11607.1769
|
||
|
317 -263.521546 0.178E-03 0.589654 0.193E-02 0.008963 0.171E-04 11633.5687
|
||
|
319 -263.521567 0.179E-03 0.589869 0.194E-02 0.008965 0.172E-04 11642.5395
|
||
|
320 -263.521560 0.179E-03 0.589812 0.193E-02 0.008965 0.172E-04 11661.7389
|
||
|
322 -263.521540 0.178E-03 0.589607 0.193E-02 0.008963 0.171E-04 11685.1269
|
||
|
323 -263.521533 0.178E-03 0.589520 0.192E-02 0.008962 0.171E-04 11693.1996
|
||
|
324 -263.521525 0.178E-03 0.589447 0.192E-02 0.008961 0.170E-04 11699.0359
|
||
|
325 -263.521531 0.177E-03 0.589506 0.191E-02 0.008962 0.170E-04 11716.4507
|
||
|
327 -263.521532 0.176E-03 0.589518 0.190E-02 0.008962 0.169E-04 11717.5853
|
||
|
328 -263.521526 0.176E-03 0.589467 0.190E-02 0.008961 0.169E-04 11740.5909
|
||
|
329 -263.521535 0.175E-03 0.589561 0.189E-02 0.008962 0.168E-04 11762.2492
|
||
|
330 -263.521535 0.175E-03 0.589540 0.189E-02 0.008962 0.168E-04 11770.7494
|
||
|
331 -263.521527 0.175E-03 0.589470 0.188E-02 0.008961 0.168E-04 11788.8208
|
||
|
332 -263.521533 0.174E-03 0.589552 0.188E-02 0.008962 0.167E-04 11792.3504
|
||
|
333 -263.521529 0.174E-03 0.589504 0.187E-02 0.008962 0.167E-04 11798.4345
|
||
|
335 -263.521529 0.172E-03 0.589509 0.186E-02 0.008962 0.165E-04 11806.4871
|
||
|
336 -263.521519 0.172E-03 0.589385 0.186E-02 0.008961 0.165E-04 11811.6983
|
||
|
338 -263.521502 0.172E-03 0.589208 0.186E-02 0.008959 0.165E-04 11814.8005
|
||
|
339 -263.521525 0.173E-03 0.589460 0.187E-02 0.008961 0.166E-04 11820.4527
|
||
|
340 -263.521516 0.173E-03 0.589360 0.187E-02 0.008960 0.166E-04 11825.5137
|
||
|
342 -263.521523 0.172E-03 0.589448 0.186E-02 0.008961 0.165E-04 11854.5747
|
||
|
343 -263.521524 0.172E-03 0.589485 0.185E-02 0.008961 0.164E-04 11860.6482
|
||
|
344 -263.521523 0.171E-03 0.589504 0.185E-02 0.008960 0.164E-04 11869.0776
|
||
|
346 -263.521504 0.171E-03 0.589313 0.185E-02 0.008958 0.164E-04 11890.5271
|
||
|
347 -263.521498 0.170E-03 0.589251 0.184E-02 0.008958 0.164E-04 11900.5308
|
||
|
348 -263.521517 0.171E-03 0.589455 0.185E-02 0.008959 0.164E-04 11904.7262
|
||
|
349 -263.521517 0.171E-03 0.589464 0.184E-02 0.008959 0.164E-04 11911.5947
|
||
|
350 -263.521514 0.170E-03 0.589428 0.184E-02 0.008959 0.163E-04 11929.9110
|
||
|
351 -263.521510 0.170E-03 0.589381 0.183E-02 0.008959 0.163E-04 11939.6182
|
||
|
352 -263.521519 0.169E-03 0.589470 0.183E-02 0.008960 0.162E-04 11958.1154
|
||
|
353 -263.521527 0.169E-03 0.589555 0.183E-02 0.008961 0.162E-04 11963.5149
|
||
|
355 -263.521512 0.168E-03 0.589399 0.181E-02 0.008959 0.160E-04 11969.4158
|
||
|
356 -263.521509 0.167E-03 0.589360 0.181E-02 0.008959 0.160E-04 11974.4771
|
||
|
357 -263.521510 0.167E-03 0.589376 0.180E-02 0.008959 0.160E-04 11994.6456
|
||
|
358 -263.521494 0.167E-03 0.589210 0.181E-02 0.008957 0.160E-04 11999.9537
|
||
|
359 -263.521500 0.167E-03 0.589258 0.180E-02 0.008958 0.160E-04 12018.0406
|
||
|
360 -263.521510 0.167E-03 0.589339 0.180E-02 0.008959 0.160E-04 12026.2105
|
||
|
361 -263.521511 0.166E-03 0.589343 0.179E-02 0.008960 0.159E-04 12048.3293
|
||
|
362 -263.521501 0.166E-03 0.589233 0.179E-02 0.008959 0.159E-04 12055.3335
|
||
|
363 -263.521494 0.166E-03 0.589153 0.179E-02 0.008958 0.159E-04 12066.3850
|
||
|
364 -263.521485 0.165E-03 0.589059 0.179E-02 0.008957 0.159E-04 12081.1310
|
||
|
365 -263.521485 0.165E-03 0.589057 0.178E-02 0.008957 0.158E-04 12083.3883
|
||
|
366 -263.521499 0.165E-03 0.589184 0.178E-02 0.008959 0.159E-04 12086.3234
|
||
|
367 -263.521499 0.165E-03 0.589201 0.178E-02 0.008958 0.158E-04 12096.7647
|
||
|
368 -263.521498 0.164E-03 0.589184 0.177E-02 0.008958 0.158E-04 12100.6024
|
||
|
369 -263.521498 0.164E-03 0.589158 0.177E-02 0.008959 0.157E-04 12109.2986
|
||
|
370 -263.521487 0.164E-03 0.589059 0.177E-02 0.008957 0.157E-04 12112.6175
|
||
|
371 -263.521484 0.163E-03 0.589036 0.176E-02 0.008957 0.157E-04 12137.4646
|
||
|
372 -263.521505 0.164E-03 0.589259 0.177E-02 0.008959 0.158E-04 12153.1015
|
||
|
373 -263.521510 0.164E-03 0.589332 0.177E-02 0.008959 0.157E-04 12161.5622
|
||
|
374 -263.521515 0.163E-03 0.589376 0.176E-02 0.008960 0.157E-04 12173.9279
|
||
|
375 -263.521512 0.163E-03 0.589347 0.176E-02 0.008960 0.156E-04 12179.5490
|
||
|
377 -263.521505 0.162E-03 0.589289 0.175E-02 0.008959 0.156E-04 12187.3683
|
||
|
378 -263.521501 0.162E-03 0.589239 0.175E-02 0.008959 0.155E-04 12207.5126
|
||
|
379 -263.521510 0.162E-03 0.589309 0.174E-02 0.008960 0.155E-04 12222.3857
|
||
|
380 -263.521507 0.161E-03 0.589280 0.174E-02 0.008959 0.155E-04 12237.4395
|
||
|
381 -263.521494 0.161E-03 0.589131 0.174E-02 0.008958 0.155E-04 12245.5568
|
||
|
382 -263.521486 0.161E-03 0.589055 0.174E-02 0.008957 0.155E-04 12259.5951
|
||
|
383 -263.521455 0.161E-03 0.588788 0.174E-02 0.008954 0.155E-04 12265.7310
|
||
|
384 -263.521450 0.161E-03 0.588740 0.173E-02 0.008953 0.154E-04 12282.8401
|
||
|
385 -263.521459 0.160E-03 0.588856 0.173E-02 0.008954 0.154E-04 12293.0369
|
||
|
386 -263.521467 0.160E-03 0.588926 0.173E-02 0.008955 0.154E-04 12306.7702
|
||
|
387 -263.521462 0.160E-03 0.588872 0.173E-02 0.008954 0.154E-04 12320.9695
|
||
|
388 -263.521472 0.160E-03 0.588978 0.172E-02 0.008955 0.153E-04 12342.9004
|
||
|
389 -263.521483 0.160E-03 0.589111 0.173E-02 0.008956 0.153E-04 12350.6734
|
||
|
390 -263.521483 0.159E-03 0.589113 0.172E-02 0.008956 0.153E-04 12356.7174
|
||
|
392 -263.521474 0.159E-03 0.589014 0.171E-02 0.008955 0.152E-04 12366.3540
|
||
|
393 -263.521468 0.158E-03 0.588951 0.171E-02 0.008955 0.152E-04 12377.5340
|
||
|
394 -263.521465 0.158E-03 0.588907 0.171E-02 0.008954 0.152E-04 12396.7437
|
||
|
395 -263.521472 0.158E-03 0.588999 0.170E-02 0.008955 0.151E-04 12414.2499
|
||
|
396 -263.521471 0.157E-03 0.589000 0.170E-02 0.008955 0.151E-04 12418.0623
|
||
|
397 -263.521472 0.157E-03 0.589002 0.170E-02 0.008955 0.151E-04 12420.2836
|
||
|
398 -263.521470 0.157E-03 0.588980 0.169E-02 0.008955 0.150E-04 12435.1409
|
||
|
399 -263.521483 0.157E-03 0.589123 0.169E-02 0.008956 0.150E-04 12441.2206
|
||
|
401 -263.521489 0.156E-03 0.589197 0.169E-02 0.008956 0.150E-04 12450.2250
|
||
|
402 -263.521488 0.156E-03 0.589205 0.168E-02 0.008956 0.150E-04 12457.8066
|
||
|
403 -263.521486 0.156E-03 0.589193 0.168E-02 0.008956 0.149E-04 12479.0176
|
||
|
404 -263.521483 0.155E-03 0.589152 0.168E-02 0.008956 0.149E-04 12486.6934
|
||
|
405 -263.521478 0.155E-03 0.589089 0.167E-02 0.008955 0.149E-04 12498.3173
|
||
|
406 -263.521475 0.155E-03 0.589067 0.167E-02 0.008955 0.148E-04 12517.3727
|
||
|
407 -263.521464 0.155E-03 0.588940 0.167E-02 0.008954 0.148E-04 12520.8957
|
||
|
408 -263.521490 0.153E-03 0.589225 0.166E-02 0.008956 0.147E-04 12522.1228
|
||
|
409 -263.521492 0.153E-03 0.589247 0.165E-02 0.008956 0.147E-04 12530.7813
|
||
|
410 -263.521480 0.153E-03 0.589122 0.166E-02 0.008955 0.147E-04 12539.6813
|
||
|
411 -263.521470 0.153E-03 0.589010 0.165E-02 0.008954 0.147E-04 12555.3059
|
||
|
412 -263.521464 0.153E-03 0.588939 0.165E-02 0.008954 0.146E-04 12564.8349
|
||
|
413 -263.521456 0.153E-03 0.588875 0.165E-02 0.008953 0.146E-04 12570.5088
|
||
|
414 -263.521462 0.152E-03 0.588936 0.165E-02 0.008953 0.146E-04 12578.6167
|
||
|
415 -263.521453 0.152E-03 0.588837 0.165E-02 0.008953 0.146E-04 12583.8735
|
||
|
416 -263.521449 0.152E-03 0.588785 0.164E-02 0.008952 0.145E-04 12588.7815
|
||
|
417 -263.521447 0.152E-03 0.588752 0.164E-02 0.008952 0.145E-04 12591.9133
|
||
|
418 -263.521443 0.151E-03 0.588703 0.164E-02 0.008952 0.145E-04 12608.1282
|
||
|
420 -263.521429 0.151E-03 0.588565 0.163E-02 0.008951 0.144E-04 12622.1002
|
||
|
421 -263.521425 0.151E-03 0.588530 0.163E-02 0.008950 0.144E-04 12644.9370
|
||
|
422 -263.521436 0.151E-03 0.588648 0.163E-02 0.008951 0.144E-04 12654.4892
|
||
|
423 -263.521449 0.151E-03 0.588787 0.163E-02 0.008952 0.144E-04 12673.1599
|
||
|
424 -263.521431 0.151E-03 0.588600 0.164E-02 0.008951 0.145E-04 12678.2722
|
||
|
425 -263.521429 0.151E-03 0.588580 0.163E-02 0.008950 0.145E-04 12687.0150
|
||
|
426 -263.521439 0.151E-03 0.588682 0.163E-02 0.008951 0.145E-04 12690.8824
|
||
|
427 -263.521433 0.151E-03 0.588606 0.163E-02 0.008951 0.144E-04 12702.6779
|
||
|
428 -263.521438 0.151E-03 0.588676 0.163E-02 0.008951 0.144E-04 12705.7075
|
||
|
429 -263.521450 0.151E-03 0.588808 0.163E-02 0.008952 0.144E-04 12708.5830
|
||
|
430 -263.521454 0.150E-03 0.588869 0.163E-02 0.008953 0.144E-04 12731.2919
|
||
|
432 -263.521457 0.150E-03 0.588881 0.162E-02 0.008953 0.143E-04 12751.1147
|
||
|
433 -263.521468 0.149E-03 0.588994 0.162E-02 0.008954 0.142E-04 12758.9327
|
||
|
434 -263.521473 0.149E-03 0.589043 0.161E-02 0.008955 0.142E-04 12760.3178
|
||
|
435 -263.521482 0.149E-03 0.589159 0.161E-02 0.008955 0.142E-04 12762.6647
|
||
|
436 -263.521478 0.148E-03 0.589133 0.161E-02 0.008955 0.142E-04 12767.6767
|
||
|
437 -263.521481 0.148E-03 0.589162 0.161E-02 0.008955 0.141E-04 12775.7677
|
||
|
438 -263.521483 0.148E-03 0.589192 0.160E-02 0.008955 0.141E-04 12787.3656
|
||
|
439 -263.521488 0.148E-03 0.589256 0.160E-02 0.008956 0.141E-04 12792.2919
|
||
|
440 -263.521492 0.147E-03 0.589285 0.160E-02 0.008956 0.141E-04 12810.0386
|
||
|
441 -263.521495 0.147E-03 0.589327 0.159E-02 0.008956 0.140E-04 12816.9589
|
||
|
442 -263.521499 0.147E-03 0.589356 0.159E-02 0.008957 0.140E-04 12836.6593
|
||
|
444 -263.521484 0.146E-03 0.589194 0.159E-02 0.008955 0.140E-04 12840.1735
|
||
|
445 -263.521483 0.146E-03 0.589171 0.158E-02 0.008955 0.140E-04 12844.6640
|
||
|
446 -263.521497 0.146E-03 0.589320 0.159E-02 0.008957 0.140E-04 12858.4763
|
||
|
448 -263.521511 0.147E-03 0.589467 0.159E-02 0.008958 0.140E-04 12860.6151
|
||
|
449 -263.521515 0.147E-03 0.589512 0.159E-02 0.008958 0.140E-04 12864.7083
|
||
|
450 -263.521511 0.146E-03 0.589471 0.159E-02 0.008958 0.140E-04 12871.9111
|
||
|
451 -263.521506 0.146E-03 0.589419 0.158E-02 0.008958 0.139E-04 12873.5546
|
||
|
452 -263.521509 0.146E-03 0.589444 0.158E-02 0.008958 0.139E-04 12888.3946
|
||
|
453 -263.521501 0.146E-03 0.589360 0.158E-02 0.008957 0.139E-04 12899.6454
|
||
|
454 -263.521492 0.146E-03 0.589263 0.158E-02 0.008956 0.139E-04 12917.1948
|
||
|
455 -263.521501 0.146E-03 0.589360 0.158E-02 0.008957 0.139E-04 12923.9707
|
||
|
456 -263.521511 0.146E-03 0.589474 0.158E-02 0.008958 0.139E-04 12931.5683
|
||
|
457 -263.521490 0.145E-03 0.589252 0.158E-02 0.008956 0.138E-04 12938.8226
|
||
|
459 -263.521485 0.145E-03 0.589187 0.158E-02 0.008956 0.138E-04 12945.7292
|
||
|
460 -263.521510 0.147E-03 0.589428 0.160E-02 0.008958 0.140E-04 12948.9275
|
||
|
461 -263.521500 0.147E-03 0.589322 0.160E-02 0.008957 0.140E-04 12954.2616
|
||
|
462 -263.521507 0.147E-03 0.589393 0.159E-02 0.008958 0.140E-04 12970.7868
|
||
|
463 -263.521498 0.147E-03 0.589294 0.159E-02 0.008957 0.140E-04 12975.6432
|
||
|
464 -263.521513 0.148E-03 0.589468 0.160E-02 0.008959 0.141E-04 12979.3891
|
||
|
466 -263.521516 0.147E-03 0.589487 0.159E-02 0.008959 0.140E-04 12986.3055
|
||
|
467 -263.521517 0.147E-03 0.589522 0.159E-02 0.008959 0.140E-04 12995.1998
|
||
|
468 -263.521526 0.147E-03 0.589618 0.159E-02 0.008960 0.140E-04 13002.7092
|
||
|
472 -263.521537 0.146E-03 0.589740 0.158E-02 0.008961 0.139E-04 13006.7085
|
||
|
473 -263.521528 0.146E-03 0.589635 0.158E-02 0.008960 0.139E-04 13023.3893
|
||
|
474 -263.521532 0.145E-03 0.589659 0.158E-02 0.008961 0.138E-04 13035.8124
|
||
|
475 -263.521550 0.146E-03 0.589844 0.158E-02 0.008962 0.139E-04 13046.1518
|
||
|
477 -263.521538 0.146E-03 0.589710 0.158E-02 0.008961 0.139E-04 13053.1299
|
||
|
479 -263.521535 0.145E-03 0.589682 0.157E-02 0.008961 0.139E-04 13069.3906
|
||
|
480 -263.521523 0.145E-03 0.589563 0.158E-02 0.008960 0.139E-04 13077.0331
|
||
|
481 -263.521515 0.145E-03 0.589475 0.157E-02 0.008959 0.139E-04 13090.0012
|
||
|
482 -263.521506 0.145E-03 0.589395 0.157E-02 0.008958 0.139E-04 13097.9848
|
||
|
483 -263.521501 0.145E-03 0.589343 0.157E-02 0.008957 0.139E-04 13104.3301
|
||
|
484 -263.521493 0.145E-03 0.589247 0.157E-02 0.008957 0.138E-04 13111.8454
|
||
|
485 -263.521491 0.145E-03 0.589216 0.157E-02 0.008957 0.138E-04 13123.2398
|
||
|
486 -263.521481 0.144E-03 0.589152 0.156E-02 0.008955 0.137E-04 13129.6597
|
||
|
487 -263.521481 0.144E-03 0.589153 0.155E-02 0.008955 0.137E-04 13143.5941
|
||
|
488 -263.521484 0.143E-03 0.589193 0.155E-02 0.008955 0.137E-04 13147.7815
|
||
|
489 -263.521482 0.143E-03 0.589160 0.155E-02 0.008955 0.136E-04 13164.5192
|
||
|
490 -263.521485 0.143E-03 0.589196 0.155E-02 0.008956 0.136E-04 13174.8877
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
8.955624529656148E-003
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.429520 GB ] [ VIRT MEM : 16.841797 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 18911.043953 s ] [ CPU TIME: 2406170.555883 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621426
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.429520 GB ] [ VIRT MEM : 16.841797 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 18911.157236 s ] [ CPU TIME: 2406183.349579 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621426
|
||
|
* pt2_n_tasks_max 263
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9168189290429054
|
||
|
|
||
|
Summary at N_det = 2621440
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.45006617
|
||
|
# PT2 -0.07141919 0.00014281
|
||
|
# rPT2 -0.07078526 0.00014155
|
||
|
#
|
||
|
# E+PT2 -263.52148535 0.00014281
|
||
|
# E+rPT2 -263.52085143 0.00014155
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2621440
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.393877929257821E-003
|
||
|
E = -263.450066166590
|
||
|
Variance = 0.589195827390440 +/- 1.546732270492717E-003
|
||
|
PT norm = 9.463416153618179E-002 +/- 7.197695424480361E-005
|
||
|
PT2 = -7.141918591554670E-002 +/- 1.428127193127857E-004
|
||
|
rPT2 = -7.078525970737326E-002 +/- 1.415450945916085E-004
|
||
|
E+PT2 = -263.521485352505 +/- 1.428127193127857E-004
|
||
|
E+rPT2 = -263.520851426297 +/- 1.415450945916085E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.51506395288
|
||
|
Vee = 295.581392384561
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.213312128246
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0790 -263.56949268
|
||
|
-0.0870 -263.57305518
|
||
|
-0.0955 -263.57500424
|
||
|
-0.1054 -263.57539820
|
||
|
-0.1178 -263.57512983
|
||
|
-0.1346 -263.57358361
|
||
|
-0.1584 -263.57056476
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 369371
|
||
|
* Number of unique beta determinants 369387
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.330952 GB ] [ VIRT MEM : 17.536190 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 18999.828287 s ] [ CPU TIME: 2417145.264421 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) 9.282781556248665
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4500661666 0.003394 0.173E-02
|
||
|
1 -263.4631358360 0.003301 0.210E-03
|
||
|
2 -263.4634756276 0.003442 0.187E-04
|
||
|
3 -263.4635311872 0.003504 0.227E-05
|
||
|
4 -263.4635441900 0.003520 0.563E-06
|
||
|
5 -263.4635480014 0.003521 0.163E-06
|
||
|
6 -263.4635490307 0.003523 0.392E-07
|
||
|
7 -263.4635492777 0.003524 0.912E-08
|
||
|
8 -263.4635493316 0.003524 0.217E-08
|
||
|
9 -263.4635493442 0.003524 0.543E-09
|
||
|
10 -263.4635493474 0.003525 0.140E-09
|
||
|
11 -263.4635493482 0.003525 0.375E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 11.360489 GB ] [ VIRT MEM : 24.933681 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19934.238164 s ] [ CPU TIME: 2533386.461298 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.657318 GB ] [ VIRT MEM : 17.886791 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19934.760260 s ] [ CPU TIME: 2533400.360254 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4635493482002
|
||
|
* S^2 of state 1 0.3524774026027225E-02
|
||
|
* Saved determinants 5242880
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.231182 GB ] [ VIRT MEM : 17.435581 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19963.906383 s ] [ CPU TIME: 2533743.654997 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5242859
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.084724 GB ] [ VIRT MEM : 16.640945 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19965.542445 s ] [ CPU TIME: 2533881.502841 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5242859
|
||
|
* pt2_n_tasks_max 525
|
||
|
* PT2 Energy denominator -263.4635493482002
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.906033 GB ] [ VIRT MEM : 17.515968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19967.675474 s ] [ CPU TIME: 2534144.942212 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5242859
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 5.945087 GB ] [ VIRT MEM : 17.555035 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19967.749230 s ] [ CPU TIME: 2534148.737573 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5242859
|
||
|
* pt2_n_tasks_max 525
|
||
|
* Number of tasks 5704947
|
||
|
* Number of fragmented tasks 12040
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 58.56299972880632
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.524926 0.130E-02 0.513051 0.133E-01 0.007597 0.144E-03 4897.3121
|
||
|
4 -263.525639 0.115E-02 0.516774 0.956E-02 0.007704 0.149E-03 5956.9836
|
||
|
5 -263.526785 0.151E-02 0.530061 0.159E-01 0.007801 0.156E-03 6910.6289
|
||
|
6 -263.527646 0.152E-02 0.538791 0.158E-01 0.007890 0.157E-03 7814.3786
|
||
|
7 -263.527054 0.142E-02 0.533384 0.145E-01 0.007824 0.148E-03 8415.3368
|
||
|
8 -263.526906 0.123E-02 0.531675 0.126E-01 0.007811 0.128E-03 9278.1892
|
||
|
9 -263.526494 0.117E-02 0.527060 0.122E-01 0.007773 0.120E-03 10116.0066
|
||
|
10 -263.526327 0.106E-02 0.524716 0.111E-01 0.007763 0.107E-03 10270.9898
|
||
|
11 -263.526432 0.964E-03 0.527098 0.104E-01 0.007763 0.968E-04 10399.7436
|
||
|
12 -263.525975 0.989E-03 0.522480 0.105E-01 0.007718 0.986E-04 10974.9561
|
||
|
13 -263.525701 0.951E-03 0.519045 0.103E-01 0.007698 0.928E-04 11133.3736
|
||
|
14 -263.525851 0.892E-03 0.520835 0.967E-02 0.007708 0.864E-04 11646.4285
|
||
|
15 -263.525892 0.827E-03 0.521649 0.905E-02 0.007710 0.792E-04 12031.2029
|
||
|
16 -263.525858 0.773E-03 0.521016 0.848E-02 0.007708 0.740E-04 12079.5275
|
||
|
17 -263.526093 0.765E-03 0.523915 0.844E-02 0.007723 0.720E-04 12202.0474
|
||
|
18 -263.526254 0.739E-03 0.525159 0.805E-02 0.007745 0.712E-04 12519.9447
|
||
|
19 -263.526497 0.740E-03 0.527613 0.800E-02 0.007768 0.715E-04 13161.0109
|
||
|
20 -263.526587 0.713E-03 0.529036 0.775E-02 0.007772 0.686E-04 13845.9612
|
||
|
21 -263.526752 0.698E-03 0.530525 0.752E-02 0.007792 0.683E-04 13918.0602
|
||
|
22 -263.526936 0.690E-03 0.532421 0.742E-02 0.007810 0.677E-04 14115.4675
|
||
|
23 -263.526721 0.694E-03 0.530060 0.748E-02 0.007790 0.679E-04 14238.8652
|
||
|
24 -263.526718 0.667E-03 0.530046 0.718E-02 0.007791 0.653E-04 14584.7072
|
||
|
25 -263.526455 0.693E-03 0.527256 0.744E-02 0.007766 0.674E-04 14715.1332
|
||
|
26 -263.526495 0.667E-03 0.527626 0.715E-02 0.007771 0.650E-04 14828.8704
|
||
|
27 -263.526531 0.644E-03 0.527791 0.692E-02 0.007776 0.626E-04 15422.9121
|
||
|
28 -263.526542 0.620E-03 0.527716 0.667E-02 0.007780 0.604E-04 15898.5836
|
||
|
29 -263.526754 0.635E-03 0.530179 0.688E-02 0.007797 0.611E-04 16329.6448
|
||
|
30 -263.527018 0.669E-03 0.533080 0.726E-02 0.007820 0.633E-04 16764.5462
|
||
|
31 -263.526803 0.682E-03 0.530856 0.737E-02 0.007798 0.651E-04 16891.7807
|
||
|
32 -263.526962 0.680E-03 0.532543 0.733E-02 0.007814 0.651E-04 17251.9761
|
||
|
33 -263.526898 0.662E-03 0.531326 0.718E-02 0.007815 0.631E-04 17387.4934
|
||
|
34 -263.526855 0.643E-03 0.531095 0.697E-02 0.007808 0.616E-04 17882.6850
|
||
|
35 -263.526847 0.630E-03 0.531072 0.680E-02 0.007805 0.606E-04 18007.2299
|
||
|
36 -263.526709 0.628E-03 0.529418 0.682E-02 0.007794 0.598E-04 18146.9505
|
||
|
37 -263.526613 0.617E-03 0.528305 0.674E-02 0.007786 0.582E-04 18270.0850
|
||
|
38 -263.526715 0.609E-03 0.529454 0.666E-02 0.007795 0.573E-04 18358.6808
|
||
|
39 -263.526573 0.608E-03 0.527860 0.669E-02 0.007782 0.568E-04 18533.2766
|
||
|
40 -263.526542 0.593E-03 0.527493 0.653E-02 0.007780 0.554E-04 18662.9518
|
||
|
41 -263.526544 0.579E-03 0.527536 0.636E-02 0.007779 0.540E-04 18950.0360
|
||
|
42 -263.526768 0.597E-03 0.529934 0.657E-02 0.007801 0.554E-04 19272.8686
|
||
|
43 -263.526792 0.583E-03 0.530174 0.642E-02 0.007803 0.542E-04 19643.3242
|
||
|
44 -263.526737 0.575E-03 0.529786 0.630E-02 0.007796 0.536E-04 19735.2343
|
||
|
45 -263.526931 0.595E-03 0.532075 0.657E-02 0.007812 0.549E-04 19896.7580
|
||
|
46 -263.526904 0.582E-03 0.531746 0.644E-02 0.007810 0.537E-04 19969.1194
|
||
|
47 -263.527013 0.579E-03 0.532733 0.638E-02 0.007822 0.536E-04 20258.8809
|
||
|
48 -263.527045 0.568E-03 0.533037 0.625E-02 0.007825 0.525E-04 20378.7657
|
||
|
49 -263.527165 0.569E-03 0.534557 0.631E-02 0.007834 0.523E-04 20505.6620
|
||
|
50 -263.527120 0.558E-03 0.533922 0.620E-02 0.007832 0.513E-04 20659.4019
|
||
|
51 -263.527097 0.548E-03 0.533693 0.608E-02 0.007829 0.504E-04 20788.3788
|
||
|
52 -263.527071 0.538E-03 0.533532 0.597E-02 0.007825 0.495E-04 20911.6159
|
||
|
53 -263.526979 0.534E-03 0.532516 0.592E-02 0.007817 0.494E-04 21002.5173
|
||
|
54 -263.527121 0.544E-03 0.533975 0.599E-02 0.007832 0.507E-04 21145.7445
|
||
|
55 -263.527098 0.534E-03 0.533711 0.589E-02 0.007830 0.498E-04 21258.5726
|
||
|
56 -263.527047 0.527E-03 0.533168 0.581E-02 0.007825 0.491E-04 21341.7351
|
||
|
57 -263.527053 0.516E-03 0.533417 0.569E-02 0.007824 0.479E-04 21399.5618
|
||
|
58 -263.527075 0.507E-03 0.533582 0.560E-02 0.007826 0.471E-04 21489.1354
|
||
|
59 -263.527058 0.499E-03 0.533472 0.550E-02 0.007824 0.464E-04 21508.9320
|
||
|
60 -263.527075 0.491E-03 0.533528 0.541E-02 0.007827 0.457E-04 21563.4251
|
||
|
61 -263.527085 0.483E-03 0.533716 0.532E-02 0.007827 0.449E-04 21645.5264
|
||
|
62 -263.527098 0.473E-03 0.534024 0.520E-02 0.007826 0.443E-04 21701.7249
|
||
|
63 -263.527142 0.468E-03 0.534402 0.513E-02 0.007831 0.439E-04 21812.3134
|
||
|
64 -263.527282 0.477E-03 0.535872 0.521E-02 0.007845 0.452E-04 21833.8628
|
||
|
65 -263.527324 0.472E-03 0.536260 0.514E-02 0.007849 0.447E-04 21871.3339
|
||
|
66 -263.527307 0.465E-03 0.536070 0.507E-02 0.007848 0.441E-04 21872.7062
|
||
|
67 -263.527271 0.459E-03 0.535612 0.501E-02 0.007845 0.435E-04 21944.7317
|
||
|
68 -263.527280 0.453E-03 0.535639 0.494E-02 0.007847 0.429E-04 22000.2731
|
||
|
69 -263.527323 0.448E-03 0.536055 0.488E-02 0.007851 0.425E-04 22095.2155
|
||
|
70 -263.527390 0.447E-03 0.536759 0.486E-02 0.007858 0.425E-04 22110.7778
|
||
|
71 -263.527369 0.442E-03 0.536738 0.480E-02 0.007854 0.421E-04 22221.0525
|
||
|
72 -263.527392 0.436E-03 0.537004 0.474E-02 0.007856 0.416E-04 22244.6745
|
||
|
73 -263.527352 0.432E-03 0.536518 0.470E-02 0.007853 0.412E-04 22283.9176
|
||
|
74 -263.527379 0.427E-03 0.536764 0.464E-02 0.007856 0.407E-04 22415.4589
|
||
|
75 -263.527424 0.424E-03 0.537161 0.460E-02 0.007860 0.404E-04 22457.2734
|
||
|
76 -263.527423 0.418E-03 0.537141 0.454E-02 0.007860 0.399E-04 22532.4570
|
||
|
77 -263.527437 0.413E-03 0.537285 0.449E-02 0.007862 0.393E-04 22629.5644
|
||
|
78 -263.527452 0.408E-03 0.537347 0.443E-02 0.007865 0.389E-04 22726.5716
|
||
|
79 -263.527381 0.409E-03 0.536522 0.445E-02 0.007859 0.388E-04 22735.0302
|
||
|
80 -263.527380 0.404E-03 0.536580 0.440E-02 0.007858 0.384E-04 22846.4936
|
||
|
81 -263.527373 0.399E-03 0.536482 0.434E-02 0.007857 0.379E-04 22895.7863
|
||
|
82 -263.527421 0.397E-03 0.537043 0.433E-02 0.007862 0.377E-04 22979.0311
|
||
|
83 -263.527429 0.392E-03 0.537247 0.427E-02 0.007861 0.370E-04 22990.5384
|
||
|
84 -263.527405 0.388E-03 0.536952 0.423E-02 0.007859 0.366E-04 23091.3478
|
||
|
85 -263.527391 0.383E-03 0.536801 0.419E-02 0.007858 0.362E-04 23146.2523
|
||
|
86 -263.527346 0.381E-03 0.536289 0.417E-02 0.007854 0.360E-04 23240.1900
|
||
|
87 -263.527370 0.378E-03 0.536556 0.413E-02 0.007856 0.356E-04 23343.9791
|
||
|
88 -263.527371 0.373E-03 0.536603 0.408E-02 0.007856 0.352E-04 23348.4816
|
||
|
89 -263.527387 0.370E-03 0.536747 0.404E-02 0.007858 0.349E-04 23419.6750
|
||
|
90 -263.527354 0.367E-03 0.536433 0.401E-02 0.007855 0.347E-04 23429.5104
|
||
|
91 -263.527385 0.362E-03 0.536716 0.396E-02 0.007858 0.341E-04 23544.3841
|
||
|
92 -263.527358 0.359E-03 0.536439 0.393E-02 0.007855 0.338E-04 23608.4954
|
||
|
93 -263.527301 0.360E-03 0.535883 0.393E-02 0.007850 0.339E-04 23685.9693
|
||
|
94 -263.527318 0.357E-03 0.536043 0.389E-02 0.007852 0.336E-04 23710.9125
|
||
|
95 -263.527275 0.356E-03 0.535578 0.387E-02 0.007848 0.335E-04 23739.5449
|
||
|
96 -263.527380 0.367E-03 0.536726 0.400E-02 0.007857 0.346E-04 23825.3498
|
||
|
97 -263.527387 0.364E-03 0.536746 0.396E-02 0.007858 0.342E-04 23921.1247
|
||
|
98 -263.527433 0.363E-03 0.537341 0.397E-02 0.007862 0.341E-04 23972.9708
|
||
|
100 -263.527502 0.358E-03 0.537931 0.391E-02 0.007870 0.337E-04 24028.8718
|
||
|
101 -263.527465 0.357E-03 0.537491 0.390E-02 0.007867 0.335E-04 24065.9899
|
||
|
103 -263.527442 0.350E-03 0.537407 0.382E-02 0.007863 0.329E-04 24179.4617
|
||
|
104 -263.527493 0.351E-03 0.537900 0.382E-02 0.007868 0.331E-04 24288.8304
|
||
|
105 -263.527497 0.347E-03 0.537942 0.378E-02 0.007868 0.328E-04 24387.8542
|
||
|
106 -263.527514 0.348E-03 0.538253 0.379E-02 0.007869 0.329E-04 24397.8737
|
||
|
107 -263.527564 0.349E-03 0.538924 0.381E-02 0.007872 0.328E-04 24453.5652
|
||
|
109 -263.527459 0.355E-03 0.537850 0.387E-02 0.007862 0.335E-04 24490.4804
|
||
|
110 -263.527415 0.354E-03 0.537405 0.386E-02 0.007857 0.335E-04 24547.2658
|
||
|
111 -263.527396 0.351E-03 0.537178 0.383E-02 0.007856 0.332E-04 24637.3831
|
||
|
112 -263.527396 0.348E-03 0.537190 0.380E-02 0.007856 0.329E-04 24661.0521
|
||
|
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|
639 -263.527362 0.136E-03 0.537424 0.149E-02 0.007843 0.129E-04 40551.3072
|
||
|
640 -263.527359 0.136E-03 0.537388 0.149E-02 0.007843 0.129E-04 40563.0247
|
||
|
641 -263.527360 0.136E-03 0.537407 0.148E-02 0.007843 0.129E-04 40568.1958
|
||
|
642 -263.527357 0.136E-03 0.537376 0.148E-02 0.007843 0.129E-04 40581.8271
|
||
|
643 -263.527355 0.136E-03 0.537351 0.148E-02 0.007843 0.129E-04 40605.1029
|
||
|
645 -263.527352 0.135E-03 0.537318 0.148E-02 0.007842 0.128E-04 40635.1292
|
||
|
646 -263.527361 0.135E-03 0.537412 0.148E-02 0.007843 0.129E-04 40646.7008
|
||
|
647 -263.527371 0.136E-03 0.537504 0.148E-02 0.007844 0.129E-04 40662.4093
|
||
|
648 -263.527369 0.135E-03 0.537493 0.148E-02 0.007844 0.129E-04 40667.8222
|
||
|
649 -263.527374 0.135E-03 0.537540 0.147E-02 0.007845 0.128E-04 40671.4575
|
||
|
650 -263.527365 0.135E-03 0.537436 0.148E-02 0.007844 0.129E-04 40677.1863
|
||
|
651 -263.527372 0.135E-03 0.537520 0.148E-02 0.007845 0.129E-04 40693.1376
|
||
|
652 -263.527368 0.135E-03 0.537468 0.147E-02 0.007844 0.128E-04 40694.3384
|
||
|
653 -263.527393 0.138E-03 0.537754 0.150E-02 0.007846 0.130E-04 40720.0883
|
||
|
656 -263.527399 0.137E-03 0.537827 0.150E-02 0.007847 0.130E-04 40746.9034
|
||
|
657 -263.527395 0.137E-03 0.537782 0.149E-02 0.007847 0.130E-04 40764.4439
|
||
|
658 -263.527402 0.137E-03 0.537884 0.150E-02 0.007847 0.130E-04 40784.9812
|
||
|
659 -263.527404 0.137E-03 0.537890 0.149E-02 0.007847 0.130E-04 40799.9227
|
||
|
661 -263.527397 0.136E-03 0.537811 0.149E-02 0.007847 0.129E-04 40829.6711
|
||
|
662 -263.527394 0.136E-03 0.537781 0.149E-02 0.007846 0.129E-04 40840.8115
|
||
|
663 -263.527397 0.136E-03 0.537808 0.149E-02 0.007847 0.129E-04 40858.5266
|
||
|
664 -263.527388 0.136E-03 0.537708 0.149E-02 0.007846 0.129E-04 40884.4137
|
||
|
666 -263.527389 0.136E-03 0.537724 0.149E-02 0.007846 0.129E-04 40911.6836
|
||
|
667 -263.527396 0.137E-03 0.537824 0.149E-02 0.007846 0.130E-04 40914.8315
|
||
|
668 -263.527413 0.138E-03 0.538008 0.150E-02 0.007848 0.130E-04 40919.3788
|
||
|
669 -263.527421 0.138E-03 0.538087 0.150E-02 0.007849 0.130E-04 40953.4543
|
||
|
670 -263.527420 0.137E-03 0.538088 0.150E-02 0.007849 0.130E-04 40973.6966
|
||
|
672 -263.527425 0.137E-03 0.538144 0.150E-02 0.007849 0.130E-04 41001.0520
|
||
|
673 -263.527426 0.137E-03 0.538158 0.149E-02 0.007849 0.130E-04 41006.7033
|
||
|
674 -263.527426 0.137E-03 0.538152 0.149E-02 0.007849 0.129E-04 41013.3848
|
||
|
675 -263.527424 0.136E-03 0.538134 0.149E-02 0.007849 0.129E-04 41027.2254
|
||
|
677 -263.527436 0.137E-03 0.538234 0.149E-02 0.007850 0.130E-04 41043.6396
|
||
|
678 -263.527433 0.136E-03 0.538218 0.149E-02 0.007850 0.129E-04 41055.2004
|
||
|
679 -263.527428 0.136E-03 0.538166 0.149E-02 0.007849 0.129E-04 41083.2366
|
||
|
680 -263.527427 0.136E-03 0.538153 0.148E-02 0.007849 0.129E-04 41088.2818
|
||
|
681 -263.527424 0.136E-03 0.538113 0.148E-02 0.007849 0.129E-04 41115.0960
|
||
|
682 -263.527422 0.136E-03 0.538106 0.148E-02 0.007849 0.129E-04 41145.8017
|
||
|
683 -263.527422 0.136E-03 0.538104 0.148E-02 0.007849 0.129E-04 41166.0629
|
||
|
684 -263.527420 0.135E-03 0.538094 0.148E-02 0.007849 0.128E-04 41194.8305
|
||
|
685 -263.527416 0.135E-03 0.538049 0.147E-02 0.007848 0.128E-04 41223.3800
|
||
|
686 -263.527412 0.135E-03 0.538015 0.147E-02 0.007848 0.128E-04 41232.1980
|
||
|
687 -263.527410 0.135E-03 0.537982 0.147E-02 0.007848 0.128E-04 41253.8076
|
||
|
690 -263.527415 0.135E-03 0.538040 0.147E-02 0.007848 0.128E-04 41267.9003
|
||
|
691 -263.527411 0.134E-03 0.537992 0.147E-02 0.007848 0.128E-04 41282.2791
|
||
|
693 -263.527409 0.134E-03 0.537985 0.146E-02 0.007847 0.127E-04 41292.0484
|
||
|
694 -263.527409 0.134E-03 0.538000 0.146E-02 0.007847 0.127E-04 41312.1796
|
||
|
695 -263.527408 0.134E-03 0.537985 0.146E-02 0.007847 0.127E-04 41320.9524
|
||
|
696 -263.527414 0.134E-03 0.538041 0.146E-02 0.007848 0.127E-04 41337.7400
|
||
|
698 -263.527440 0.136E-03 0.538320 0.148E-02 0.007850 0.129E-04 41353.3846
|
||
|
699 -263.527440 0.135E-03 0.538318 0.148E-02 0.007850 0.128E-04 41365.2513
|
||
|
700 -263.527431 0.136E-03 0.538219 0.148E-02 0.007849 0.128E-04 41376.1252
|
||
|
701 -263.527430 0.135E-03 0.538215 0.148E-02 0.007849 0.128E-04 41400.3160
|
||
|
702 -263.527427 0.135E-03 0.538187 0.147E-02 0.007849 0.128E-04 41406.9034
|
||
|
703 -263.527423 0.135E-03 0.538138 0.147E-02 0.007849 0.128E-04 41419.6448
|
||
|
705 -263.527433 0.135E-03 0.538242 0.147E-02 0.007850 0.128E-04 41424.1446
|
||
|
706 -263.527438 0.135E-03 0.538301 0.147E-02 0.007850 0.128E-04 41437.5706
|
||
|
707 -263.527444 0.135E-03 0.538356 0.147E-02 0.007851 0.128E-04 41448.1971
|
||
|
708 -263.527441 0.135E-03 0.538317 0.147E-02 0.007850 0.128E-04 41453.1756
|
||
|
709 -263.527435 0.135E-03 0.538254 0.147E-02 0.007850 0.128E-04 41482.4302
|
||
|
710 -263.527430 0.134E-03 0.538198 0.147E-02 0.007849 0.127E-04 41516.1783
|
||
|
711 -263.527419 0.134E-03 0.538082 0.146E-02 0.007848 0.127E-04 41533.6623
|
||
|
713 -263.527419 0.134E-03 0.538081 0.146E-02 0.007848 0.127E-04 41565.1842
|
||
|
714 -263.527427 0.134E-03 0.538169 0.146E-02 0.007849 0.127E-04 41573.5726
|
||
|
715 -263.527424 0.134E-03 0.538135 0.146E-02 0.007849 0.127E-04 41591.5634
|
||
|
716 -263.527424 0.133E-03 0.538131 0.146E-02 0.007849 0.126E-04 41594.6052
|
||
|
717 -263.527421 0.133E-03 0.538090 0.145E-02 0.007849 0.126E-04 41616.1084
|
||
|
718 -263.527413 0.133E-03 0.538000 0.145E-02 0.007848 0.126E-04 41645.8273
|
||
|
719 -263.527412 0.133E-03 0.538001 0.145E-02 0.007848 0.126E-04 41663.1851
|
||
|
720 -263.527405 0.133E-03 0.537918 0.145E-02 0.007847 0.126E-04 41680.1249
|
||
|
721 -263.527397 0.133E-03 0.537842 0.145E-02 0.007846 0.126E-04 41684.5995
|
||
|
722 -263.527393 0.133E-03 0.537799 0.145E-02 0.007846 0.126E-04 41689.5941
|
||
|
723 -263.527387 0.133E-03 0.537727 0.145E-02 0.007845 0.126E-04 41702.1013
|
||
|
725 -263.527385 0.133E-03 0.537706 0.145E-02 0.007845 0.126E-04 41719.7404
|
||
|
726 -263.527381 0.133E-03 0.537669 0.145E-02 0.007845 0.126E-04 41733.5883
|
||
|
727 -263.527387 0.133E-03 0.537729 0.145E-02 0.007845 0.126E-04 41737.4665
|
||
|
728 -263.527383 0.132E-03 0.537686 0.144E-02 0.007845 0.125E-04 41744.2702
|
||
|
729 -263.527386 0.132E-03 0.537727 0.144E-02 0.007845 0.125E-04 41755.5095
|
||
|
732 -263.527406 0.133E-03 0.537947 0.145E-02 0.007847 0.126E-04 41756.9782
|
||
|
733 -263.527402 0.133E-03 0.537916 0.145E-02 0.007846 0.126E-04 41760.0158
|
||
|
734 -263.527399 0.133E-03 0.537876 0.145E-02 0.007846 0.126E-04 41787.3218
|
||
|
735 -263.527399 0.133E-03 0.537883 0.145E-02 0.007846 0.125E-04 41811.5181
|
||
|
737 -263.527397 0.132E-03 0.537868 0.144E-02 0.007846 0.125E-04 41817.5482
|
||
|
738 -263.527394 0.132E-03 0.537831 0.144E-02 0.007846 0.125E-04 41822.6874
|
||
|
739 -263.527395 0.132E-03 0.537849 0.144E-02 0.007846 0.125E-04 41840.7224
|
||
|
740 -263.527401 0.132E-03 0.537904 0.144E-02 0.007846 0.125E-04 41850.3233
|
||
|
741 -263.527397 0.132E-03 0.537852 0.144E-02 0.007846 0.125E-04 41883.3721
|
||
|
742 -263.527402 0.132E-03 0.537907 0.144E-02 0.007847 0.125E-04 41895.2065
|
||
|
743 -263.527399 0.131E-03 0.537887 0.143E-02 0.007846 0.124E-04 41902.2910
|
||
|
744 -263.527401 0.131E-03 0.537902 0.143E-02 0.007846 0.124E-04 41910.8276
|
||
|
745 -263.527400 0.131E-03 0.537903 0.143E-02 0.007846 0.124E-04 41923.6186
|
||
|
746 -263.527399 0.131E-03 0.537888 0.143E-02 0.007846 0.124E-04 41951.7821
|
||
|
747 -263.527403 0.131E-03 0.537931 0.143E-02 0.007847 0.124E-04 41979.8601
|
||
|
748 -263.527412 0.131E-03 0.538028 0.143E-02 0.007847 0.124E-04 42008.1643
|
||
|
750 -263.527411 0.131E-03 0.538019 0.143E-02 0.007847 0.124E-04 42010.3671
|
||
|
751 -263.527414 0.131E-03 0.538039 0.142E-02 0.007848 0.124E-04 42013.8625
|
||
|
752 -263.527408 0.131E-03 0.537967 0.142E-02 0.007847 0.124E-04 42018.9488
|
||
|
753 -263.527405 0.130E-03 0.537940 0.142E-02 0.007847 0.124E-04 42024.5314
|
||
|
754 -263.527406 0.130E-03 0.537953 0.142E-02 0.007847 0.123E-04 42035.7260
|
||
|
756 -263.527404 0.130E-03 0.537933 0.142E-02 0.007847 0.123E-04 42041.2510
|
||
|
757 -263.527404 0.130E-03 0.537930 0.142E-02 0.007847 0.123E-04 42051.7788
|
||
|
758 -263.527412 0.130E-03 0.538023 0.142E-02 0.007848 0.123E-04 42064.8575
|
||
|
759 -263.527420 0.130E-03 0.538097 0.142E-02 0.007848 0.123E-04 42070.7045
|
||
|
760 -263.527417 0.130E-03 0.538076 0.142E-02 0.007848 0.123E-04 42100.5492
|
||
|
761 -263.527414 0.130E-03 0.538037 0.141E-02 0.007848 0.123E-04 42119.4142
|
||
|
762 -263.527411 0.130E-03 0.538005 0.142E-02 0.007847 0.123E-04 42124.9486
|
||
|
763 -263.527419 0.130E-03 0.538119 0.142E-02 0.007848 0.123E-04 42132.5300
|
||
|
764 -263.527417 0.130E-03 0.538091 0.142E-02 0.007848 0.123E-04 42147.9616
|
||
|
766 -263.527427 0.130E-03 0.538189 0.142E-02 0.007849 0.123E-04 42150.4551
|
||
|
767 -263.527431 0.130E-03 0.538232 0.142E-02 0.007849 0.123E-04 42174.2589
|
||
|
768 -263.527435 0.130E-03 0.538272 0.142E-02 0.007850 0.123E-04 42185.7722
|
||
|
769 -263.527435 0.130E-03 0.538281 0.141E-02 0.007850 0.123E-04 42202.9905
|
||
|
770 -263.527434 0.129E-03 0.538267 0.141E-02 0.007849 0.123E-04 42232.5842
|
||
|
772 -263.527436 0.129E-03 0.538297 0.141E-02 0.007850 0.122E-04 42252.0754
|
||
|
773 -263.527439 0.129E-03 0.538337 0.141E-02 0.007850 0.122E-04 42260.2477
|
||
|
774 -263.527434 0.129E-03 0.538281 0.141E-02 0.007849 0.122E-04 42270.2230
|
||
|
775 -263.527430 0.129E-03 0.538245 0.140E-02 0.007849 0.122E-04 42299.1702
|
||
|
776 -263.527426 0.129E-03 0.538211 0.140E-02 0.007848 0.122E-04 42304.3616
|
||
|
777 -263.527426 0.129E-03 0.538206 0.140E-02 0.007848 0.122E-04 42316.2237
|
||
|
779 -263.527413 0.129E-03 0.538070 0.140E-02 0.007847 0.122E-04 42328.7069
|
||
|
780 -263.527414 0.128E-03 0.538079 0.140E-02 0.007847 0.122E-04 42344.4610
|
||
|
781 -263.527418 0.128E-03 0.538121 0.140E-02 0.007848 0.122E-04 42350.2501
|
||
|
782 -263.527414 0.128E-03 0.538089 0.140E-02 0.007847 0.122E-04 42357.7895
|
||
|
784 -263.527409 0.128E-03 0.538027 0.139E-02 0.007847 0.121E-04 42373.3652
|
||
|
785 -263.527409 0.128E-03 0.538022 0.139E-02 0.007847 0.121E-04 42374.5117
|
||
|
786 -263.527403 0.128E-03 0.537955 0.139E-02 0.007846 0.121E-04 42401.9332
|
||
|
787 -263.527406 0.128E-03 0.537980 0.139E-02 0.007847 0.121E-04 42407.3884
|
||
|
788 -263.527408 0.128E-03 0.538001 0.139E-02 0.007847 0.121E-04 42416.3824
|
||
|
789 -263.527407 0.127E-03 0.537995 0.139E-02 0.007847 0.121E-04 42421.7626
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
7.846747541235093E-003
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 7.642067 GB ] [ VIRT MEM : 19.256733 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 62410.350838 s ] [ CPU TIME: 7945471.702838 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5242859
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 7.638451 GB ] [ VIRT MEM : 19.255287 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 62410.467541 s ] [ CPU TIME: 7945472.145406 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5242859
|
||
|
* pt2_n_tasks_max 525
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9260701427934898
|
||
|
|
||
|
Summary at N_det = 5242880
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.46354935
|
||
|
# PT2 -0.06385776 0.00012736
|
||
|
# rPT2 -0.06336059 0.00012636
|
||
|
#
|
||
|
# E+PT2 -263.52740711 0.00012736
|
||
|
# E+rPT2 -263.52690993 0.00012636
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5242880
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.524774026027225E-003
|
||
|
E = -263.463549348200
|
||
|
Variance = 0.537994932084308 +/- 1.387534189995864E-003
|
||
|
PT norm = 8.858186914507445E-002 +/- 6.813303412344149E-005
|
||
|
PT2 = -6.385775959170988E-002 +/- 1.273552926875043E-004
|
||
|
rPT2 = -6.336058507654924E-002 +/- 1.263637482565707E-004
|
||
|
E+PT2 = -263.527407107792 +/- 1.273552926875043E-004
|
||
|
E+rPT2 = -263.526909933277 +/- 1.263637482565707E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.53735752927
|
||
|
Vee = 295.559827866046
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.243687041540
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0708 -263.57861194
|
||
|
-0.0790 -263.57409478
|
||
|
-0.0870 -263.57447450
|
||
|
-0.0955 -263.57529221
|
||
|
-0.1054 -263.57548495
|
||
|
-0.1178 -263.57526485
|
||
|
-0.1346 -263.57402847
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 619607
|
||
|
* Number of unique beta determinants 619644
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.137966 GB ] [ VIRT MEM : 21.248634 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 62893.241296 s ] [ CPU TIME: 7998945.045926 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) 17.94011403992772
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4635493482 0.003525 0.166E-02
|
||
|
1 -263.4763073150 0.003329 0.197E-03
|
||
|
2 -263.4766461272 0.003470 0.178E-04
|
||
|
3 -263.4766987697 0.003528 0.213E-05
|
||
|
4 -263.4767109426 0.003541 0.547E-06
|
||
|
5 -263.4767146855 0.003539 0.174E-06
|
||
|
6 -263.4767158163 0.003540 0.484E-07
|
||
|
7 -263.4767161246 0.003541 0.118E-07
|
||
|
8 -263.4767161962 0.003542 0.291E-08
|
||
|
9 -263.4767162133 0.003542 0.751E-09
|
||
|
10 -263.4767162177 0.003542 0.210E-09
|
||
|
11 -263.4767162190 0.003543 0.618E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.482773 GB ] [ VIRT MEM : 35.256454 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67756.131588 s ] [ CPU TIME: 8552177.328246 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 7.998341 GB ] [ VIRT MEM : 21.076748 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67757.266285 s ] [ CPU TIME: 8552187.648588 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4767162190387
|
||
|
* S^2 of state 1 0.3542753666820838E-02
|
||
|
* Saved determinants 10485760
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 7.989525 GB ] [ VIRT MEM : 21.076748 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67823.237914 s ] [ CPU TIME: 8552834.190192 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10485731
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 7.779285 GB ] [ VIRT MEM : 20.148529 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67826.750087 s ] [ CPU TIME: 8553048.487275 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10485731
|
||
|
* pt2_n_tasks_max 870
|
||
|
* PT2 Energy denominator -263.4767162190387
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.439125 GB ] [ VIRT MEM : 21.912216 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67831.933867 s ] [ CPU TIME: 8553585.650862 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10485731
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.439125 GB ] [ VIRT MEM : 21.912216 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 67832.161962 s ] [ CPU TIME: 8553585.878724 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10485731
|
||
|
* pt2_n_tasks_max 870
|
||
|
* Number of tasks 11213998
|
||
|
* Number of fragmented tasks 12944
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 59.15755871821195
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.533388 0.635E-03 0.485162 0.654E-02 0.006873 0.102E-03 10688.8236
|
||
|
4 -263.533423 0.426E-03 0.485790 0.444E-02 0.006873 0.684E-04 12859.7006
|
||
|
5 -263.533031 0.533E-03 0.480031 0.699E-02 0.006850 0.581E-04 14772.8490
|
||
|
6 -263.533337 0.539E-03 0.484884 0.758E-02 0.006855 0.462E-04 16682.0161
|
||
|
7 -263.534737 0.152E-02 0.499214 0.161E-01 0.006992 0.147E-03 18235.5943
|
||
|
8 -263.534253 0.141E-02 0.494898 0.147E-01 0.006931 0.142E-03 20066.8623
|
||
|
9 -263.533459 0.149E-02 0.486668 0.155E-01 0.006849 0.151E-03 21796.8284
|
||
|
10 -263.533681 0.134E-02 0.490587 0.143E-01 0.006858 0.135E-03 22031.6630
|
||
|
11 -263.533949 0.124E-02 0.494473 0.135E-01 0.006875 0.123E-03 22413.0656
|
||
|
12 -263.533422 0.125E-02 0.488652 0.136E-01 0.006827 0.122E-03 23502.8568
|
||
|
13 -263.533341 0.115E-02 0.487954 0.125E-01 0.006813 0.113E-03 23851.4533
|
||
|
14 -263.532982 0.112E-02 0.484117 0.122E-01 0.006779 0.110E-03 25062.1429
|
||
|
15 -263.532806 0.106E-02 0.482351 0.115E-01 0.006762 0.104E-03 25742.6613
|
||
|
16 -263.532567 0.102E-02 0.480206 0.110E-01 0.006733 0.101E-03 25854.2426
|
||
|
17 -263.532583 0.955E-03 0.481123 0.103E-01 0.006729 0.945E-04 26128.8625
|
||
|
18 -263.532862 0.943E-03 0.484080 0.102E-01 0.006758 0.936E-04 26874.4519
|
||
|
19 -263.532882 0.891E-03 0.484847 0.965E-02 0.006752 0.884E-04 28172.1949
|
||
|
20 -263.532793 0.852E-03 0.483980 0.921E-02 0.006743 0.848E-04 29639.1212
|
||
|
21 -263.532786 0.810E-03 0.483510 0.877E-02 0.006747 0.806E-04 29851.9653
|
||
|
22 -263.532769 0.772E-03 0.483291 0.836E-02 0.006747 0.768E-04 30193.2576
|
||
|
23 -263.532740 0.740E-03 0.483252 0.798E-02 0.006738 0.742E-04 30474.5328
|
||
|
24 -263.532697 0.710E-03 0.482981 0.765E-02 0.006732 0.713E-04 31141.8451
|
||
|
25 -263.532797 0.688E-03 0.483716 0.737E-02 0.006747 0.699E-04 31416.6236
|
||
|
26 -263.533046 0.705E-03 0.485846 0.740E-02 0.006775 0.725E-04 31658.0568
|
||
|
27 -263.532898 0.695E-03 0.484257 0.730E-02 0.006761 0.711E-04 32874.0866
|
||
|
28 -263.533085 0.696E-03 0.485783 0.719E-02 0.006785 0.726E-04 33789.8179
|
||
|
29 -263.532879 0.702E-03 0.483421 0.735E-02 0.006767 0.720E-04 34922.4306
|
||
|
30 -263.532926 0.679E-03 0.483960 0.712E-02 0.006771 0.696E-04 35848.5467
|
||
|
31 -263.532889 0.658E-03 0.483529 0.689E-02 0.006767 0.674E-04 36132.7759
|
||
|
32 -263.532769 0.648E-03 0.482148 0.682E-02 0.006756 0.663E-04 37061.8279
|
||
|
33 -263.532901 0.642E-03 0.483403 0.673E-02 0.006770 0.656E-04 37571.5606
|
||
|
34 -263.532817 0.629E-03 0.482673 0.657E-02 0.006760 0.645E-04 38609.4416
|
||
|
35 -263.532708 0.620E-03 0.481584 0.647E-02 0.006749 0.635E-04 38889.2658
|
||
|
36 -263.532807 0.612E-03 0.482480 0.636E-02 0.006760 0.631E-04 39278.6877
|
||
|
37 -263.532753 0.598E-03 0.481777 0.622E-02 0.006757 0.614E-04 39519.6285
|
||
|
38 -263.532701 0.583E-03 0.481233 0.607E-02 0.006753 0.599E-04 39708.8921
|
||
|
39 -263.532647 0.571E-03 0.480803 0.592E-02 0.006746 0.587E-04 40072.7696
|
||
|
40 -263.532610 0.556E-03 0.480390 0.578E-02 0.006743 0.570E-04 40380.3720
|
||
|
41 -263.532613 0.542E-03 0.480243 0.564E-02 0.006745 0.556E-04 41027.7710
|
||
|
42 -263.532495 0.542E-03 0.479147 0.561E-02 0.006731 0.559E-04 41771.5010
|
||
|
43 -263.532608 0.540E-03 0.480279 0.559E-02 0.006743 0.555E-04 42604.8009
|
||
|
44 -263.532533 0.533E-03 0.479538 0.551E-02 0.006735 0.548E-04 42788.6612
|
||
|
45 -263.532553 0.522E-03 0.479709 0.539E-02 0.006737 0.536E-04 43068.9223
|
||
|
46 -263.532504 0.511E-03 0.479318 0.526E-02 0.006731 0.529E-04 43220.3654
|
||
|
47 -263.532466 0.502E-03 0.479168 0.515E-02 0.006726 0.521E-04 43870.2982
|
||
|
48 -263.532498 0.492E-03 0.479492 0.505E-02 0.006729 0.511E-04 44136.9464
|
||
|
49 -263.532493 0.486E-03 0.479283 0.497E-02 0.006730 0.508E-04 44372.6609
|
||
|
50 -263.532486 0.476E-03 0.479284 0.487E-02 0.006729 0.498E-04 44703.0399
|
||
|
51 -263.532448 0.468E-03 0.479005 0.478E-02 0.006723 0.491E-04 45006.9555
|
||
|
52 -263.532564 0.474E-03 0.480295 0.486E-02 0.006733 0.494E-04 45333.3015
|
||
|
53 -263.532520 0.467E-03 0.479739 0.480E-02 0.006730 0.485E-04 45541.6756
|
||
|
54 -263.532643 0.475E-03 0.481142 0.492E-02 0.006741 0.487E-04 45844.7579
|
||
|
55 -263.532683 0.467E-03 0.481461 0.484E-02 0.006746 0.479E-04 46088.8128
|
||
|
56 -263.532723 0.461E-03 0.481724 0.476E-02 0.006752 0.474E-04 46241.2227
|
||
|
57 -263.532703 0.453E-03 0.481507 0.468E-02 0.006750 0.467E-04 46350.5454
|
||
|
58 -263.532633 0.453E-03 0.480869 0.469E-02 0.006742 0.464E-04 46647.0647
|
||
|
59 -263.532644 0.446E-03 0.480962 0.461E-02 0.006743 0.456E-04 46755.9560
|
||
|
60 -263.532625 0.439E-03 0.480490 0.456E-02 0.006744 0.449E-04 46979.6995
|
||
|
61 -263.532564 0.431E-03 0.479885 0.449E-02 0.006738 0.441E-04 47248.8487
|
||
|
62 -263.532529 0.425E-03 0.479450 0.443E-02 0.006735 0.434E-04 47401.1108
|
||
|
63 -263.532494 0.420E-03 0.479014 0.439E-02 0.006733 0.428E-04 47674.5351
|
||
|
64 -263.532488 0.413E-03 0.478988 0.432E-02 0.006732 0.422E-04 47698.9501
|
||
|
65 -263.532460 0.408E-03 0.478623 0.426E-02 0.006730 0.415E-04 47800.5624
|
||
|
66 -263.532411 0.404E-03 0.478111 0.423E-02 0.006725 0.412E-04 47814.7619
|
||
|
67 -263.532305 0.413E-03 0.477125 0.428E-02 0.006713 0.426E-04 47955.3951
|
||
|
68 -263.532274 0.408E-03 0.476888 0.423E-02 0.006709 0.422E-04 48117.1087
|
||
|
69 -263.532286 0.402E-03 0.476954 0.417E-02 0.006711 0.416E-04 48330.6506
|
||
|
70 -263.532254 0.398E-03 0.476418 0.414E-02 0.006710 0.410E-04 48378.1402
|
||
|
71 -263.532182 0.399E-03 0.475681 0.415E-02 0.006703 0.410E-04 48623.2248
|
||
|
72 -263.532143 0.395E-03 0.475299 0.411E-02 0.006699 0.407E-04 48678.8436
|
||
|
73 -263.532077 0.394E-03 0.474505 0.411E-02 0.006693 0.404E-04 48815.8969
|
||
|
74 -263.532061 0.389E-03 0.474531 0.405E-02 0.006690 0.401E-04 49084.3237
|
||
|
75 -263.532073 0.384E-03 0.474598 0.400E-02 0.006691 0.396E-04 49141.0258
|
||
|
76 -263.532106 0.380E-03 0.474885 0.396E-02 0.006695 0.392E-04 49277.4366
|
||
|
77 -263.532175 0.381E-03 0.475760 0.400E-02 0.006700 0.391E-04 49493.2111
|
||
|
78 -263.532168 0.376E-03 0.475719 0.395E-02 0.006699 0.386E-04 49706.2568
|
||
|
79 -263.532166 0.372E-03 0.475743 0.391E-02 0.006698 0.380E-04 49752.7614
|
||
|
80 -263.532175 0.368E-03 0.475812 0.386E-02 0.006699 0.375E-04 50002.7565
|
||
|
81 -263.532189 0.363E-03 0.475905 0.382E-02 0.006701 0.371E-04 50080.1675
|
||
|
82 -263.532145 0.362E-03 0.475450 0.380E-02 0.006696 0.370E-04 50268.1514
|
||
|
83 -263.532191 0.360E-03 0.475861 0.377E-02 0.006702 0.369E-04 50314.4267
|
||
|
84 -263.532221 0.357E-03 0.476222 0.375E-02 0.006704 0.366E-04 50511.2852
|
||
|
85 -263.532201 0.353E-03 0.476092 0.370E-02 0.006702 0.362E-04 50673.9847
|
||
|
86 -263.532319 0.365E-03 0.477377 0.387E-02 0.006714 0.370E-04 50881.9764
|
||
|
87 -263.532385 0.367E-03 0.478144 0.390E-02 0.006719 0.370E-04 51105.0438
|
||
|
89 -263.532384 0.359E-03 0.477967 0.382E-02 0.006721 0.362E-04 51260.1133
|
||
|
90 -263.532350 0.356E-03 0.477629 0.379E-02 0.006718 0.360E-04 51309.4813
|
||
|
91 -263.532350 0.352E-03 0.477525 0.375E-02 0.006719 0.356E-04 51569.9159
|
||
|
92 -263.532453 0.363E-03 0.478656 0.388E-02 0.006728 0.363E-04 51684.3161
|
||
|
93 -263.532461 0.361E-03 0.478808 0.384E-02 0.006728 0.362E-04 51865.5969
|
||
|
94 -263.532492 0.358E-03 0.479236 0.382E-02 0.006729 0.358E-04 51930.1873
|
||
|
95 -263.532536 0.357E-03 0.479667 0.381E-02 0.006734 0.357E-04 51989.7630
|
||
|
96 -263.532504 0.355E-03 0.479369 0.378E-02 0.006730 0.355E-04 52173.6643
|
||
|
97 -263.532479 0.352E-03 0.479063 0.375E-02 0.006729 0.352E-04 52392.6730
|
||
|
98 -263.532552 0.356E-03 0.479892 0.381E-02 0.006735 0.354E-04 52497.0880
|
||
|
99 -263.532576 0.353E-03 0.480209 0.378E-02 0.006737 0.351E-04 52509.9476
|
||
|
100 -263.532734 0.384E-03 0.481966 0.414E-02 0.006751 0.375E-04 52667.2174
|
||
|
101 -263.532721 0.380E-03 0.481831 0.410E-02 0.006749 0.371E-04 52729.0356
|
||
|
102 -263.532738 0.377E-03 0.482025 0.407E-02 0.006751 0.368E-04 52731.3667
|
||
|
103 -263.532728 0.373E-03 0.482036 0.403E-02 0.006749 0.364E-04 52972.7670
|
||
|
104 -263.532748 0.370E-03 0.482274 0.400E-02 0.006750 0.361E-04 53222.7749
|
||
|
105 -263.532760 0.367E-03 0.482385 0.396E-02 0.006752 0.358E-04 53435.9665
|
||
|
106 -263.532684 0.371E-03 0.481606 0.400E-02 0.006744 0.364E-04 53457.9195
|
||
|
107 -263.532737 0.372E-03 0.482291 0.402E-02 0.006748 0.363E-04 53544.0191
|
||
|
108 -263.532774 0.372E-03 0.482782 0.402E-02 0.006750 0.361E-04 53553.6265
|
||
|
109 -263.532728 0.371E-03 0.482237 0.402E-02 0.006746 0.359E-04 53652.9814
|
||
|
110 -263.532719 0.368E-03 0.482119 0.399E-02 0.006745 0.356E-04 53799.2061
|
||
|
111 -263.532837 0.383E-03 0.483463 0.417E-02 0.006756 0.369E-04 54010.8581
|
||
|
112 -263.532777 0.385E-03 0.482809 0.419E-02 0.006750 0.370E-04 54063.5562
|
||
|
113 -263.532768 0.381E-03 0.482744 0.415E-02 0.006749 0.367E-04 54241.1462
|
||
|
114 -263.532766 0.378E-03 0.482689 0.411E-02 0.006749 0.364E-04 54434.1148
|
||
|
115 -263.532710 0.379E-03 0.482062 0.413E-02 0.006744 0.364E-04 54566.8373
|
||
|
116 -263.532721 0.376E-03 0.482046 0.409E-02 0.006747 0.362E-04 54577.2546
|
||
|
117 -263.532710 0.374E-03 0.481871 0.406E-02 0.006746 0.361E-04 54612.7715
|
||
|
118 -263.532669 0.373E-03 0.481425 0.405E-02 0.006742 0.360E-04 54722.0976
|
||
|
119 -263.532666 0.370E-03 0.481424 0.402E-02 0.006741 0.357E-04 54765.9569
|
||
|
120 -263.532634 0.368E-03 0.481050 0.400E-02 0.006738 0.355E-04 54996.5778
|
||
|
121 -263.532646 0.366E-03 0.481187 0.397E-02 0.006740 0.353E-04 55034.5445
|
||
|
122 -263.532684 0.365E-03 0.481530 0.396E-02 0.006743 0.352E-04 55175.4359
|
||
|
123 -263.532652 0.363E-03 0.481220 0.394E-02 0.006740 0.351E-04 55410.5571
|
||
|
124 -263.532694 0.363E-03 0.481697 0.393E-02 0.006744 0.350E-04 55643.8800
|
||
|
125 -263.532685 0.360E-03 0.481557 0.390E-02 0.006743 0.347E-04 55854.8803
|
||
|
126 -263.532727 0.359E-03 0.482049 0.390E-02 0.006747 0.346E-04 56063.6688
|
||
|
127 -263.532746 0.357E-03 0.482262 0.388E-02 0.006749 0.344E-04 56130.5091
|
||
|
128 -263.532773 0.356E-03 0.482652 0.387E-02 0.006750 0.343E-04 56344.9875
|
||
|
129 -263.532800 0.354E-03 0.482951 0.385E-02 0.006753 0.341E-04 56412.9531
|
||
|
131 -263.532829 0.362E-03 0.483322 0.393E-02 0.006755 0.349E-04 56608.6238
|
||
|
132 -263.532811 0.360E-03 0.483100 0.391E-02 0.006753 0.347E-04 56651.1904
|
||
|
133 -263.532881 0.364E-03 0.483984 0.398E-02 0.006759 0.349E-04 56697.0863
|
||
|
134 -263.532912 0.363E-03 0.484439 0.397E-02 0.006760 0.346E-04 56869.6603
|
||
|
135 -263.532878 0.361E-03 0.484104 0.395E-02 0.006757 0.346E-04 56967.5436
|
||
|
136 -263.532875 0.359E-03 0.484060 0.393E-02 0.006757 0.343E-04 57138.0119
|
||
|
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||
|
802 -263.533180 0.136E-03 0.487213 0.150E-02 0.006787 0.128E-04 84875.7675
|
||
|
805 -263.533172 0.136E-03 0.487112 0.149E-02 0.006787 0.128E-04 84880.3765
|
||
|
808 -263.533181 0.136E-03 0.487217 0.149E-02 0.006787 0.128E-04 84889.4425
|
||
|
809 -263.533188 0.136E-03 0.487282 0.149E-02 0.006788 0.128E-04 84895.2601
|
||
|
817 -263.533189 0.135E-03 0.487309 0.148E-02 0.006788 0.127E-04 84906.1958
|
||
|
819 -263.533177 0.135E-03 0.487194 0.148E-02 0.006787 0.127E-04 84909.5815
|
||
|
826 -263.533174 0.134E-03 0.487187 0.147E-02 0.006786 0.127E-04 84922.5305
|
||
|
828 -263.533172 0.134E-03 0.487172 0.147E-02 0.006786 0.126E-04 84927.7259
|
||
|
832 -263.533172 0.133E-03 0.487154 0.146E-02 0.006786 0.126E-04 84937.1087
|
||
|
833 -263.533167 0.133E-03 0.487094 0.146E-02 0.006786 0.126E-04 84942.4293
|
||
|
836 -263.533162 0.133E-03 0.487037 0.146E-02 0.006786 0.126E-04 84950.9485
|
||
|
837 -263.533165 0.133E-03 0.487078 0.146E-02 0.006786 0.125E-04 84956.4012
|
||
|
840 -263.533161 0.133E-03 0.487014 0.146E-02 0.006786 0.125E-04 84958.1519
|
||
|
846 -263.533165 0.132E-03 0.487054 0.145E-02 0.006786 0.125E-04 84966.6633
|
||
|
847 -263.533171 0.132E-03 0.487128 0.145E-02 0.006787 0.125E-04 84975.4714
|
||
|
849 -263.533174 0.132E-03 0.487149 0.145E-02 0.006787 0.125E-04 84976.7504
|
||
|
854 -263.533172 0.132E-03 0.487131 0.144E-02 0.006787 0.124E-04 84984.2008
|
||
|
857 -263.533163 0.131E-03 0.487040 0.144E-02 0.006786 0.124E-04 84990.6670
|
||
|
863 -263.533151 0.130E-03 0.486888 0.142E-02 0.006785 0.123E-04 84997.6808
|
||
|
865 -263.533148 0.130E-03 0.486839 0.142E-02 0.006785 0.122E-04 85000.1154
|
||
|
866 -263.533144 0.130E-03 0.486798 0.142E-02 0.006784 0.122E-04 85002.5599
|
||
|
867 -263.533140 0.129E-03 0.486764 0.142E-02 0.006784 0.122E-04 85007.8086
|
||
|
872 -263.533132 0.129E-03 0.486677 0.141E-02 0.006783 0.122E-04 85014.3663
|
||
|
876 -263.533138 0.129E-03 0.486747 0.141E-02 0.006784 0.122E-04 85022.6359
|
||
|
880 -263.533132 0.128E-03 0.486682 0.141E-02 0.006783 0.121E-04 85030.9302
|
||
|
883 -263.533137 0.128E-03 0.486749 0.140E-02 0.006783 0.121E-04 85036.9330
|
||
|
885 -263.533132 0.128E-03 0.486677 0.140E-02 0.006783 0.121E-04 85047.5156
|
||
|
887 -263.533134 0.128E-03 0.486704 0.140E-02 0.006783 0.120E-04 85049.1544
|
||
|
889 -263.533136 0.127E-03 0.486718 0.140E-02 0.006783 0.120E-04 85056.3138
|
||
|
891 -263.533136 0.127E-03 0.486709 0.139E-02 0.006783 0.120E-04 85061.8724
|
||
|
894 -263.533134 0.127E-03 0.486709 0.139E-02 0.006783 0.120E-04 85070.5089
|
||
|
896 -263.533127 0.127E-03 0.486629 0.139E-02 0.006783 0.120E-04 85078.4444
|
||
|
900 -263.533135 0.126E-03 0.486686 0.138E-02 0.006784 0.119E-04 85083.4310
|
||
|
904 -263.533140 0.126E-03 0.486733 0.138E-02 0.006784 0.119E-04 85091.6685
|
||
|
905 -263.533138 0.126E-03 0.486706 0.138E-02 0.006784 0.119E-04 85098.9044
|
||
|
908 -263.533123 0.126E-03 0.486553 0.138E-02 0.006783 0.119E-04 85106.2922
|
||
|
912 -263.533121 0.125E-03 0.486514 0.137E-02 0.006782 0.118E-04 85107.8197
|
||
|
918 -263.533142 0.126E-03 0.486744 0.138E-02 0.006784 0.119E-04 85116.3254
|
||
|
920 -263.533148 0.126E-03 0.486824 0.138E-02 0.006785 0.118E-04 85126.0709
|
||
|
923 -263.533135 0.125E-03 0.486676 0.137E-02 0.006784 0.118E-04 85130.7061
|
||
|
926 -263.533127 0.125E-03 0.486591 0.137E-02 0.006783 0.118E-04 85137.5006
|
||
|
927 -263.533130 0.125E-03 0.486635 0.137E-02 0.006783 0.118E-04 85140.2572
|
||
|
929 -263.533129 0.125E-03 0.486621 0.137E-02 0.006783 0.118E-04 85147.6466
|
||
|
933 -263.533152 0.124E-03 0.486859 0.136E-02 0.006785 0.117E-04 85155.1699
|
||
|
936 -263.533151 0.123E-03 0.486861 0.135E-02 0.006785 0.116E-04 85162.3390
|
||
|
937 -263.533148 0.123E-03 0.486829 0.135E-02 0.006785 0.116E-04 85163.7280
|
||
|
942 -263.533127 0.123E-03 0.486588 0.135E-02 0.006783 0.116E-04 85171.4350
|
||
|
943 -263.533133 0.123E-03 0.486644 0.135E-02 0.006783 0.116E-04 85173.9628
|
||
|
945 -263.533131 0.123E-03 0.486639 0.135E-02 0.006783 0.116E-04 85178.9528
|
||
|
947 -263.533135 0.123E-03 0.486693 0.135E-02 0.006784 0.116E-04 85187.2694
|
||
|
950 -263.533142 0.123E-03 0.486800 0.135E-02 0.006784 0.116E-04 85195.8875
|
||
|
952 -263.533143 0.122E-03 0.486803 0.134E-02 0.006784 0.115E-04 85205.6340
|
||
|
957 -263.533140 0.122E-03 0.486749 0.134E-02 0.006784 0.115E-04 85208.8270
|
||
|
958 -263.533140 0.122E-03 0.486748 0.134E-02 0.006784 0.115E-04 85210.5894
|
||
|
959 -263.533145 0.122E-03 0.486815 0.134E-02 0.006784 0.115E-04 85222.8580
|
||
|
963 -263.533168 0.122E-03 0.487069 0.134E-02 0.006787 0.115E-04 85226.9875
|
||
|
965 -263.533161 0.122E-03 0.486987 0.134E-02 0.006786 0.115E-04 85230.1588
|
||
|
966 -263.533162 0.122E-03 0.487000 0.134E-02 0.006786 0.115E-04 85233.4760
|
||
|
971 -263.533169 0.122E-03 0.487057 0.133E-02 0.006787 0.115E-04 85242.0005
|
||
|
974 -263.533162 0.121E-03 0.486969 0.133E-02 0.006786 0.115E-04 85248.4428
|
||
|
976 -263.533157 0.121E-03 0.486917 0.133E-02 0.006786 0.114E-04 85253.6630
|
||
|
979 -263.533160 0.121E-03 0.486947 0.133E-02 0.006786 0.114E-04 85256.9717
|
||
|
985 -263.533179 0.121E-03 0.487183 0.133E-02 0.006787 0.114E-04 85269.8073
|
||
|
986 -263.533180 0.121E-03 0.487201 0.133E-02 0.006788 0.114E-04 85274.2312
|
||
|
988 -263.533175 0.121E-03 0.487134 0.133E-02 0.006787 0.114E-04 85278.0227
|
||
|
989 -263.533171 0.121E-03 0.487090 0.133E-02 0.006787 0.114E-04 85280.2601
|
||
|
996 -263.533165 0.120E-03 0.487032 0.132E-02 0.006786 0.113E-04 85287.7064
|
||
|
999 -263.533165 0.120E-03 0.487043 0.131E-02 0.006786 0.113E-04 85295.4949
|
||
|
1002 -263.533167 0.119E-03 0.487060 0.131E-02 0.006786 0.113E-04 85301.9631
|
||
|
1004 -263.533164 0.119E-03 0.487024 0.131E-02 0.006786 0.112E-04 85303.1807
|
||
|
1012 -263.533157 0.119E-03 0.486952 0.130E-02 0.006785 0.112E-04 85315.4246
|
||
|
1015 -263.533142 0.118E-03 0.486805 0.130E-02 0.006784 0.112E-04 85322.0613
|
||
|
1017 -263.533140 0.118E-03 0.486775 0.130E-02 0.006784 0.111E-04 85323.8718
|
||
|
1019 -263.533138 0.118E-03 0.486740 0.130E-02 0.006784 0.111E-04 85327.8705
|
||
|
1022 -263.533144 0.118E-03 0.486807 0.130E-02 0.006784 0.111E-04 85334.4841
|
||
|
1024 -263.533144 0.118E-03 0.486808 0.129E-02 0.006784 0.111E-04 85336.3814
|
||
|
1027 -263.533155 0.118E-03 0.486932 0.129E-02 0.006785 0.111E-04 85343.9140
|
||
|
1031 -263.533157 0.118E-03 0.486928 0.129E-02 0.006786 0.111E-04 85351.6257
|
||
|
1041 -263.533161 0.117E-03 0.486958 0.128E-02 0.006786 0.110E-04 85362.8353
|
||
|
1043 -263.533158 0.117E-03 0.486919 0.128E-02 0.006786 0.110E-04 85368.6709
|
||
|
1044 -263.533163 0.117E-03 0.486961 0.128E-02 0.006786 0.110E-04 85370.8883
|
||
|
1047 -263.533153 0.117E-03 0.486851 0.128E-02 0.006786 0.110E-04 85374.3859
|
||
|
1050 -263.533145 0.117E-03 0.486759 0.128E-02 0.006785 0.110E-04 85382.3444
|
||
|
1055 -263.533145 0.116E-03 0.486766 0.128E-02 0.006785 0.110E-04 85390.7032
|
||
|
1059 -263.533155 0.116E-03 0.486889 0.127E-02 0.006786 0.110E-04 85402.5765
|
||
|
1066 -263.533159 0.116E-03 0.486946 0.127E-02 0.006786 0.109E-04 85404.6533
|
||
|
1067 -263.533159 0.116E-03 0.486935 0.127E-02 0.006786 0.109E-04 85410.2304
|
||
|
1070 -263.533158 0.115E-03 0.486931 0.127E-02 0.006786 0.109E-04 85416.7474
|
||
|
1073 -263.533156 0.115E-03 0.486912 0.126E-02 0.006786 0.109E-04 85420.4614
|
||
|
1076 -263.533146 0.115E-03 0.486792 0.126E-02 0.006785 0.109E-04 85428.7324
|
||
|
1078 -263.533150 0.115E-03 0.486835 0.126E-02 0.006785 0.108E-04 85438.2432
|
||
|
1080 -263.533151 0.115E-03 0.486849 0.126E-02 0.006785 0.108E-04 85443.7355
|
||
|
1082 -263.533159 0.115E-03 0.486927 0.126E-02 0.006786 0.108E-04 85446.5779
|
||
|
1085 -263.533156 0.114E-03 0.486901 0.125E-02 0.006786 0.108E-04 85451.6969
|
||
|
1089 -263.533167 0.114E-03 0.487010 0.125E-02 0.006787 0.108E-04 85455.1616
|
||
|
1090 -263.533164 0.114E-03 0.486977 0.125E-02 0.006787 0.108E-04 85456.9668
|
||
|
1092 -263.533160 0.114E-03 0.486931 0.125E-02 0.006786 0.108E-04 85462.9526
|
||
|
1096 -263.533161 0.114E-03 0.486942 0.125E-02 0.006786 0.108E-04 85467.0975
|
||
|
1100 -263.533165 0.114E-03 0.486986 0.124E-02 0.006787 0.107E-04 85474.9154
|
||
|
1107 -263.533174 0.113E-03 0.487075 0.124E-02 0.006788 0.107E-04 85485.8190
|
||
|
1111 -263.533162 0.113E-03 0.486941 0.124E-02 0.006786 0.106E-04 85490.2063
|
||
|
1112 -263.533162 0.113E-03 0.486947 0.124E-02 0.006786 0.106E-04 85510.1227
|
||
|
1123 -263.533190 0.113E-03 0.487274 0.124E-02 0.006789 0.106E-04 85512.7969
|
||
|
1128 -263.533191 0.112E-03 0.487270 0.124E-02 0.006789 0.106E-04 85514.1232
|
||
|
1132 -263.533189 0.112E-03 0.487261 0.123E-02 0.006789 0.106E-04 85515.6419
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
6.787970398651570E-003
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.580639 GB ] [ VIRT MEM : 22.816784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 153389.248766 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10485731
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.423382 GB ] [ VIRT MEM : 22.659527 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 153389.517445 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10485731
|
||
|
* pt2_n_tasks_max 870
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9350063932553340
|
||
|
|
||
|
Summary at N_det = 10485760
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.47671622
|
||
|
# PT2 -0.05646548 0.00011187
|
||
|
# rPT2 -0.05608477 0.00011112
|
||
|
#
|
||
|
# E+PT2 -263.53318169 0.00011187
|
||
|
# E+rPT2 -263.53280099 0.00011112
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 10485760
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.542753666820838E-003
|
||
|
E = -263.476716219039
|
||
|
Variance = 0.487188091670295 +/- 1.228529441345679E-003
|
||
|
PT norm = 8.238914005287086E-002 +/- 6.396282516708501E-005
|
||
|
PT2 = -5.646547535359350E-002 +/- 1.118722349854472E-004
|
||
|
rPT2 = -5.608477357077998E-002 +/- 1.111179694977383E-004
|
||
|
E+PT2 = -263.533181694392 +/- 1.118722349854472E-004
|
||
|
E+rPT2 = -263.532800992609 +/- 1.111179694977383E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.56123929300
|
||
|
Vee = 295.540070975144
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.274158825340
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0634 -263.57821156
|
||
|
-0.0708 -263.57839897
|
||
|
-0.0790 -263.57588826
|
||
|
-0.0870 -263.57559248
|
||
|
-0.0955 -263.57586731
|
||
|
-0.1054 -263.57587156
|
||
|
-0.1178 -263.57561742
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1055401
|
||
|
* Number of unique beta determinants 1055306
|
||
|
|
||
|
.. >>>>> [ RES MEM : 13.858566 GB ] [ VIRT MEM : 28.531101 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 153672.613918 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) 34.91487378627062
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4767162190 0.003543 0.156E-02
|
||
|
1 -263.4889880925 0.003221 0.187E-03
|
||
|
2 -263.4893218781 0.003352 0.184E-04
|
||
|
3 -263.4893742407 0.003406 0.211E-05
|
||
|
4 -263.4893861752 0.003415 0.536E-06
|
||
|
5 -263.4893898181 0.003412 0.170E-06
|
||
|
6 -263.4893909800 0.003411 0.540E-07
|
||
|
7 -263.4893913431 0.003412 0.152E-07
|
||
|
8 -263.4893914393 0.003412 0.399E-08
|
||
|
9 -263.4893914635 0.003412 0.107E-08
|
||
|
10 -263.4893914700 0.003412 0.307E-09
|
||
|
11 -263.4893914720 0.003413 0.918E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.691662 GB ] [ VIRT MEM : 56.718616 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156072.644865 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 13.722855 GB ] [ VIRT MEM : 28.359222 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156074.733134 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.4893914719759
|
||
|
* S^2 of state 1 0.3412633493876933E-02
|
||
|
* Saved determinants 20971520
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 13.715477 GB ] [ VIRT MEM : 28.359222 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156194.087772 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20971495
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.441582 GB ] [ VIRT MEM : 24.703896 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156201.426463 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20971495
|
||
|
* pt2_n_tasks_max 870
|
||
|
* PT2 Energy denominator -263.4893914719759
|
||
|
|
||
|
.. >>>>> [ RES MEM : 15.728226 GB ] [ VIRT MEM : 28.172489 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156212.956290 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20971495
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 15.728226 GB ] [ VIRT MEM : 28.172489 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 156213.405141 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20971495
|
||
|
* pt2_n_tasks_max 870
|
||
|
* Number of tasks 21743264
|
||
|
* Number of fragmented tasks 13957
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 60.30091823134571
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.540638 0.365E-02 0.455160 0.399E-01 0.005988 0.329E-03 1714.1205
|
||
|
4 -263.540407 0.246E-02 0.450521 0.272E-01 0.005991 0.221E-03 2080.2531
|
||
|
5 -263.540123 0.190E-02 0.449651 0.207E-01 0.005940 0.176E-03 2394.5398
|
||
|
6 -263.539042 0.190E-02 0.438279 0.206E-01 0.005835 0.179E-03 2726.7913
|
||
|
7 -263.539463 0.166E-02 0.443442 0.180E-01 0.005869 0.155E-03 2959.2949
|
||
|
8 -263.539325 0.143E-02 0.442635 0.155E-01 0.005852 0.134E-03 3262.3042
|
||
|
9 -263.539732 0.132E-02 0.446854 0.143E-01 0.005894 0.126E-03 3563.4868
|
||
|
10 -263.540061 0.123E-02 0.451017 0.135E-01 0.005921 0.115E-03 3610.1776
|
||
|
11 -263.539537 0.122E-02 0.445492 0.134E-01 0.005870 0.115E-03 3657.7031
|
||
|
12 -263.539802 0.115E-02 0.447923 0.125E-01 0.005898 0.109E-03 3831.3843
|
||
|
13 -263.539590 0.108E-02 0.445965 0.116E-01 0.005877 0.102E-03 3886.2386
|
||
|
14 -263.539486 0.100E-02 0.445195 0.108E-01 0.005862 0.956E-04 4072.3985
|
||
|
15 -263.538879 0.111E-02 0.438540 0.121E-01 0.005807 0.105E-03 4215.2505
|
||
|
16 -263.539170 0.108E-02 0.441407 0.116E-01 0.005837 0.103E-03 4242.4884
|
||
|
17 -263.538881 0.106E-02 0.438554 0.113E-01 0.005805 0.101E-03 4293.1739
|
||
|
18 -263.538759 0.100E-02 0.437145 0.107E-01 0.005792 0.963E-04 4413.2207
|
||
|
19 -263.538485 0.987E-03 0.433805 0.107E-01 0.005771 0.931E-04 4649.7443
|
||
|
20 -263.538521 0.936E-03 0.433724 0.102E-01 0.005779 0.886E-04 4850.9129
|
||
|
21 -263.538224 0.939E-03 0.430961 0.101E-01 0.005746 0.907E-04 4898.1609
|
||
|
22 -263.537935 0.940E-03 0.427971 0.100E-01 0.005717 0.910E-04 4988.5263
|
||
|
23 -263.537911 0.898E-03 0.427851 0.959E-02 0.005713 0.870E-04 5036.2890
|
||
|
24 -263.537758 0.873E-03 0.426172 0.933E-02 0.005700 0.844E-04 5127.7630
|
||
|
25 -263.537530 0.866E-03 0.423735 0.927E-02 0.005677 0.834E-04 5184.7216
|
||
|
26 -263.537478 0.833E-03 0.423481 0.891E-02 0.005669 0.804E-04 5213.9342
|
||
|
27 -263.537839 0.880E-03 0.427585 0.952E-02 0.005703 0.846E-04 5423.1265
|
||
|
28 -263.537877 0.846E-03 0.428014 0.917E-02 0.005707 0.810E-04 5603.4666
|
||
|
29 -263.537957 0.820E-03 0.428756 0.888E-02 0.005716 0.787E-04 5766.3475
|
||
|
30 -263.538006 0.795E-03 0.429126 0.860E-02 0.005723 0.762E-04 5926.1803
|
||
|
31 -263.537972 0.769E-03 0.429022 0.831E-02 0.005718 0.738E-04 5973.2155
|
||
|
32 -263.537857 0.753E-03 0.427713 0.816E-02 0.005708 0.722E-04 6149.3109
|
||
|
33 -263.538021 0.748E-03 0.429383 0.809E-02 0.005724 0.716E-04 6192.7350
|
||
|
34 -263.537972 0.728E-03 0.428657 0.788E-02 0.005722 0.695E-04 6371.5753
|
||
|
35 -263.537876 0.713E-03 0.427640 0.772E-02 0.005712 0.681E-04 6439.8935
|
||
|
36 -263.537973 0.697E-03 0.428714 0.754E-02 0.005721 0.669E-04 6474.1143
|
||
|
37 -263.537974 0.678E-03 0.428828 0.733E-02 0.005720 0.650E-04 6521.7245
|
||
|
38 -263.537929 0.661E-03 0.428252 0.715E-02 0.005717 0.634E-04 6572.5023
|
||
|
39 -263.537924 0.646E-03 0.428375 0.699E-02 0.005714 0.618E-04 6638.0337
|
||
|
40 -263.537876 0.632E-03 0.428036 0.682E-02 0.005708 0.606E-04 6691.9709
|
||
|
41 -263.537929 0.618E-03 0.428515 0.667E-02 0.005713 0.593E-04 6801.4787
|
||
|
42 -263.537995 0.608E-03 0.429352 0.658E-02 0.005718 0.582E-04 6926.5832
|
||
|
43 -263.537960 0.594E-03 0.428911 0.644E-02 0.005715 0.569E-04 7067.2528
|
||
|
44 -263.537923 0.582E-03 0.428541 0.631E-02 0.005711 0.557E-04 7102.0405
|
||
|
45 -263.537997 0.574E-03 0.429330 0.622E-02 0.005718 0.549E-04 7175.5005
|
||
|
46 -263.537998 0.561E-03 0.429426 0.608E-02 0.005718 0.537E-04 7192.2826
|
||
|
47 -263.537931 0.555E-03 0.428665 0.601E-02 0.005712 0.530E-04 7329.7137
|
||
|
48 -263.537892 0.544E-03 0.428284 0.590E-02 0.005708 0.521E-04 7355.7933
|
||
|
49 -263.538146 0.591E-03 0.431309 0.653E-02 0.005729 0.554E-04 7409.7553
|
||
|
50 -263.538199 0.582E-03 0.431986 0.644E-02 0.005734 0.545E-04 7480.4344
|
||
|
51 -263.538076 0.584E-03 0.430630 0.646E-02 0.005723 0.546E-04 7516.5908
|
||
|
52 -263.538211 0.588E-03 0.432064 0.649E-02 0.005735 0.551E-04 7555.5343
|
||
|
53 -263.538167 0.578E-03 0.431613 0.637E-02 0.005731 0.543E-04 7597.5191
|
||
|
54 -263.538227 0.571E-03 0.432124 0.627E-02 0.005738 0.537E-04 7638.8708
|
||
|
55 -263.538308 0.566E-03 0.432997 0.622E-02 0.005745 0.533E-04 7696.3540
|
||
|
56 -263.538206 0.564E-03 0.432079 0.616E-02 0.005734 0.533E-04 7726.2141
|
||
|
58 -263.538055 0.555E-03 0.430395 0.607E-02 0.005720 0.524E-04 7795.8225
|
||
|
59 -263.538055 0.545E-03 0.430393 0.597E-02 0.005720 0.515E-04 7796.9508
|
||
|
60 -263.538061 0.536E-03 0.430182 0.587E-02 0.005724 0.508E-04 7854.3828
|
||
|
61 -263.538005 0.530E-03 0.429562 0.580E-02 0.005719 0.502E-04 7883.3451
|
||
|
62 -263.538025 0.522E-03 0.429852 0.572E-02 0.005720 0.494E-04 7921.5444
|
||
|
63 -263.538051 0.514E-03 0.430119 0.563E-02 0.005722 0.487E-04 7988.9693
|
||
|
64 -263.538060 0.506E-03 0.430186 0.554E-02 0.005723 0.479E-04 7991.8474
|
||
|
65 -263.538200 0.518E-03 0.431844 0.570E-02 0.005735 0.486E-04 8044.8597
|
||
|
66 -263.538188 0.508E-03 0.431898 0.561E-02 0.005732 0.477E-04 8056.2803
|
||
|
67 -263.538163 0.501E-03 0.431668 0.553E-02 0.005729 0.471E-04 8082.0036
|
||
|
68 -263.538104 0.497E-03 0.430969 0.549E-02 0.005724 0.466E-04 8114.6743
|
||
|
69 -263.538101 0.490E-03 0.430828 0.541E-02 0.005725 0.459E-04 8143.3496
|
||
|
70 -263.538198 0.493E-03 0.431848 0.543E-02 0.005734 0.462E-04 8147.0717
|
||
|
71 -263.538251 0.489E-03 0.432652 0.541E-02 0.005738 0.457E-04 8214.4492
|
||
|
73 -263.538194 0.482E-03 0.431879 0.534E-02 0.005734 0.452E-04 8227.6455
|
||
|
74 -263.538121 0.481E-03 0.431016 0.534E-02 0.005728 0.449E-04 8269.4064
|
||
|
75 -263.538072 0.477E-03 0.430498 0.529E-02 0.005723 0.446E-04 8285.6640
|
||
|
76 -263.537961 0.484E-03 0.429245 0.537E-02 0.005713 0.451E-04 8307.7001
|
||
|
77 -263.537948 0.478E-03 0.429111 0.530E-02 0.005712 0.445E-04 8357.5406
|
||
|
78 -263.537906 0.473E-03 0.428555 0.526E-02 0.005709 0.441E-04 8408.3037
|
||
|
80 -263.537939 0.477E-03 0.428926 0.531E-02 0.005712 0.441E-04 8452.9510
|
||
|
81 -263.537870 0.473E-03 0.428213 0.527E-02 0.005705 0.439E-04 8468.9744
|
||
|
82 -263.537834 0.469E-03 0.427793 0.522E-02 0.005702 0.435E-04 8511.8859
|
||
|
84 -263.537738 0.465E-03 0.426750 0.518E-02 0.005693 0.431E-04 8544.6096
|
||
|
85 -263.537726 0.460E-03 0.426670 0.512E-02 0.005692 0.426E-04 8564.6882
|
||
|
86 -263.537729 0.454E-03 0.426659 0.506E-02 0.005692 0.422E-04 8605.7180
|
||
|
87 -263.537790 0.452E-03 0.427409 0.505E-02 0.005697 0.418E-04 8650.4007
|
||
|
89 -263.537744 0.451E-03 0.426934 0.501E-02 0.005693 0.418E-04 8698.5515
|
||
|
91 -263.537649 0.446E-03 0.425960 0.495E-02 0.005683 0.414E-04 8726.6047
|
||
|
92 -263.537676 0.443E-03 0.426273 0.492E-02 0.005685 0.413E-04 8742.9860
|
||
|
93 -263.537672 0.439E-03 0.426153 0.487E-02 0.005685 0.408E-04 8790.0693
|
||
|
95 -263.537720 0.431E-03 0.426548 0.478E-02 0.005691 0.402E-04 8819.9074
|
||
|
96 -263.537684 0.428E-03 0.426036 0.476E-02 0.005689 0.399E-04 8835.2939
|
||
|
97 -263.537661 0.424E-03 0.425825 0.471E-02 0.005687 0.395E-04 8884.2388
|
||
|
98 -263.537643 0.421E-03 0.425615 0.467E-02 0.005685 0.391E-04 8909.3894
|
||
|
100 -263.537598 0.415E-03 0.425107 0.460E-02 0.005681 0.386E-04 8927.7376
|
||
|
101 -263.537568 0.412E-03 0.424828 0.457E-02 0.005678 0.383E-04 8949.2792
|
||
|
103 -263.537709 0.416E-03 0.426375 0.462E-02 0.005691 0.387E-04 8977.7590
|
||
|
104 -263.537739 0.413E-03 0.426704 0.458E-02 0.005694 0.384E-04 9019.3958
|
||
|
105 -263.537750 0.408E-03 0.426661 0.454E-02 0.005697 0.379E-04 9071.4852
|
||
|
107 -263.537780 0.401E-03 0.427036 0.446E-02 0.005699 0.373E-04 9090.7505
|
||
|
109 -263.537846 0.397E-03 0.427863 0.444E-02 0.005705 0.368E-04 9110.0290
|
||
|
110 -263.537763 0.403E-03 0.426989 0.449E-02 0.005696 0.374E-04 9134.1298
|
||
|
111 -263.537774 0.399E-03 0.427046 0.445E-02 0.005698 0.371E-04 9189.1086
|
||
|
113 -263.537862 0.397E-03 0.428039 0.443E-02 0.005706 0.369E-04 9200.7334
|
||
|
114 -263.537827 0.393E-03 0.427691 0.438E-02 0.005703 0.365E-04 9246.7975
|
||
|
115 -263.537865 0.391E-03 0.428145 0.437E-02 0.005706 0.363E-04 9271.1663
|
||
|
117 -263.537927 0.389E-03 0.428711 0.433E-02 0.005712 0.362E-04 9276.3077
|
||
|
118 -263.537949 0.387E-03 0.428880 0.430E-02 0.005715 0.360E-04 9306.1027
|
||
|
119 -263.537916 0.385E-03 0.428559 0.427E-02 0.005712 0.359E-04 9324.6489
|
||
|
120 -263.537906 0.382E-03 0.428447 0.424E-02 0.005711 0.356E-04 9352.1271
|
||
|
121 -263.537929 0.379E-03 0.428723 0.421E-02 0.005713 0.354E-04 9364.7486
|
||
|
122 -263.537890 0.378E-03 0.428275 0.420E-02 0.005709 0.352E-04 9393.4585
|
||
|
123 -263.537900 0.375E-03 0.428398 0.417E-02 0.005710 0.350E-04 9428.5015
|
||
|
124 -263.537867 0.373E-03 0.428098 0.413E-02 0.005706 0.348E-04 9471.4833
|
||
|
125 -263.537867 0.370E-03 0.428144 0.410E-02 0.005706 0.345E-04 9513.5737
|
||
|
126 -263.537815 0.370E-03 0.427593 0.410E-02 0.005701 0.346E-04 9545.5896
|
||
|
127 -263.537822 0.367E-03 0.427695 0.407E-02 0.005701 0.343E-04 9560.5911
|
||
|
128 -263.537813 0.365E-03 0.427560 0.404E-02 0.005700 0.341E-04 9595.4739
|
||
|
129 -263.537788 0.363E-03 0.427278 0.402E-02 0.005698 0.339E-04 9602.9321
|
||
|
130 -263.537772 0.360E-03 0.427099 0.400E-02 0.005697 0.336E-04 9609.8993
|
||
|
131 -263.537762 0.358E-03 0.426921 0.397E-02 0.005696 0.333E-04 9636.7379
|
||
|
133 -263.537799 0.353E-03 0.427353 0.392E-02 0.005699 0.329E-04 9651.1130
|
||
|
134 -263.537776 0.351E-03 0.427099 0.390E-02 0.005697 0.327E-04 9676.7935
|
||
|
135 -263.537756 0.349E-03 0.426853 0.388E-02 0.005696 0.325E-04 9692.1684
|
||
|
136 -263.537763 0.347E-03 0.426886 0.385E-02 0.005697 0.323E-04 9710.9415
|
||
|
137 -263.537818 0.349E-03 0.427470 0.387E-02 0.005702 0.325E-04 9749.7802
|
||
|
138 -263.537797 0.347E-03 0.427270 0.385E-02 0.005700 0.324E-04 9789.3026
|
||
|
139 -263.537858 0.350E-03 0.427970 0.388E-02 0.005705 0.326E-04 9801.3463
|
||
|
141 -263.537870 0.344E-03 0.428072 0.382E-02 0.005706 0.321E-04 9817.8980
|
||
|
142 -263.537866 0.342E-03 0.427969 0.380E-02 0.005707 0.319E-04 9854.0361
|
||
|
143 -263.537912 0.343E-03 0.428449 0.380E-02 0.005711 0.320E-04 9891.7468
|
||
|
144 -263.537890 0.341E-03 0.428254 0.378E-02 0.005709 0.319E-04 9906.6975
|
||
|
145 -263.537917 0.340E-03 0.428436 0.376E-02 0.005712 0.318E-04 9920.5693
|
||
|
146 -263.537899 0.338E-03 0.428240 0.374E-02 0.005711 0.317E-04 9943.0452
|
||
|
147 -263.537885 0.336E-03 0.428112 0.371E-02 0.005709 0.315E-04 9982.1179
|
||
|
148 -263.537856 0.334E-03 0.427897 0.369E-02 0.005706 0.313E-04 9996.7627
|
||
|
149 -263.537852 0.332E-03 0.427831 0.367E-02 0.005706 0.311E-04 10032.2709
|
||
|
151 -263.537847 0.327E-03 0.427713 0.362E-02 0.005706 0.307E-04 10061.3563
|
||
|
152 -263.537860 0.325E-03 0.427846 0.360E-02 0.005707 0.305E-04 10102.5319
|
||
|
153 -263.537827 0.325E-03 0.427487 0.359E-02 0.005704 0.305E-04 10131.0412
|
||
|
154 -263.537859 0.324E-03 0.427927 0.360E-02 0.005707 0.304E-04 10163.3796
|
||
|
155 -263.537828 0.324E-03 0.427517 0.360E-02 0.005704 0.302E-04 10195.7713
|
||
|
156 -263.537849 0.322E-03 0.427684 0.358E-02 0.005707 0.302E-04 10225.1477
|
||
|
157 -263.537903 0.325E-03 0.428271 0.360E-02 0.005712 0.304E-04 10240.4983
|
||
|
158 -263.537928 0.324E-03 0.428436 0.359E-02 0.005716 0.303E-04 10251.6131
|
||
|
159 -263.537935 0.322E-03 0.428588 0.357E-02 0.005716 0.301E-04 10283.5438
|
||
|
160 -263.537939 0.320E-03 0.428583 0.355E-02 0.005717 0.300E-04 10321.7367
|
||
|
162 -263.537918 0.316E-03 0.428355 0.351E-02 0.005715 0.296E-04 10329.4188
|
||
|
163 -263.537983 0.321E-03 0.428982 0.354E-02 0.005721 0.302E-04 10371.7679
|
||
|
165 -263.537979 0.317E-03 0.428998 0.350E-02 0.005720 0.299E-04 10415.9123
|
||
|
167 -263.537990 0.315E-03 0.429054 0.347E-02 0.005722 0.297E-04 10431.4437
|
||
|
168 -263.537979 0.314E-03 0.428876 0.346E-02 0.005721 0.296E-04 10450.6806
|
||
|
169 -263.537979 0.312E-03 0.428880 0.344E-02 0.005722 0.294E-04 10476.9816
|
||
|
170 -263.537998 0.310E-03 0.429097 0.342E-02 0.005723 0.293E-04 10521.4280
|
||
|
171 -263.538010 0.309E-03 0.429210 0.340E-02 0.005724 0.291E-04 10557.3040
|
||
|
172 -263.537983 0.308E-03 0.428870 0.340E-02 0.005722 0.290E-04 10579.9554
|
||
|
173 -263.537991 0.307E-03 0.428983 0.338E-02 0.005723 0.289E-04 10602.9513
|
||
|
174 -263.537978 0.305E-03 0.428916 0.336E-02 0.005721 0.287E-04 10611.0740
|
||
|
175 -263.537973 0.303E-03 0.428835 0.334E-02 0.005721 0.286E-04 10647.3844
|
||
|
176 -263.537994 0.302E-03 0.429070 0.333E-02 0.005722 0.285E-04 10668.2568
|
||
|
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||
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||
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|
||
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|
||
|
405 -263.538028 0.199E-03 0.429235 0.219E-02 0.005728 0.189E-04 13781.2652
|
||
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|
||
|
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|
||
|
410 -263.538057 0.198E-03 0.429513 0.217E-02 0.005731 0.187E-04 13820.6139
|
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|
1241 -263.538140 0.115E-03 0.430390 0.127E-02 0.005739 0.107E-04 18129.9329
|
||
|
1246 -263.538137 0.114E-03 0.430360 0.126E-02 0.005739 0.107E-04 18134.9314
|
||
|
1248 -263.538140 0.114E-03 0.430382 0.126E-02 0.005739 0.107E-04 18148.6605
|
||
|
1257 -263.538151 0.114E-03 0.430483 0.126E-02 0.005741 0.107E-04 18167.5308
|
||
|
1262 -263.538157 0.113E-03 0.430553 0.125E-02 0.005741 0.107E-04 18184.2897
|
||
|
1265 -263.538159 0.113E-03 0.430567 0.125E-02 0.005741 0.106E-04 18190.3204
|
||
|
1268 -263.538157 0.113E-03 0.430547 0.125E-02 0.005741 0.106E-04 18198.8329
|
||
|
1270 -263.538161 0.113E-03 0.430586 0.125E-02 0.005742 0.106E-04 18205.0741
|
||
|
1273 -263.538174 0.113E-03 0.430714 0.125E-02 0.005743 0.106E-04 18224.0000
|
||
|
1276 -263.538193 0.114E-03 0.430918 0.126E-02 0.005745 0.107E-04 18232.7420
|
||
|
1277 -263.538198 0.114E-03 0.430967 0.126E-02 0.005745 0.107E-04 18235.2634
|
||
|
1282 -263.538200 0.114E-03 0.430989 0.125E-02 0.005746 0.107E-04 18255.0163
|
||
|
1287 -263.538205 0.113E-03 0.431052 0.125E-02 0.005746 0.107E-04 18268.8924
|
||
|
1288 -263.538205 0.113E-03 0.431058 0.125E-02 0.005746 0.107E-04 18271.3587
|
||
|
1290 -263.538197 0.113E-03 0.430964 0.125E-02 0.005745 0.107E-04 18276.3731
|
||
|
1293 -263.538196 0.113E-03 0.430956 0.125E-02 0.005745 0.106E-04 18283.9632
|
||
|
1295 -263.538192 0.113E-03 0.430914 0.124E-02 0.005745 0.106E-04 18290.4774
|
||
|
1297 -263.538188 0.113E-03 0.430864 0.124E-02 0.005744 0.106E-04 18302.8533
|
||
|
1298 -263.538187 0.113E-03 0.430850 0.124E-02 0.005744 0.106E-04 18305.3315
|
||
|
1300 -263.538188 0.113E-03 0.430869 0.124E-02 0.005744 0.106E-04 18312.5809
|
||
|
1302 -263.538190 0.112E-03 0.430898 0.124E-02 0.005744 0.106E-04 18323.2722
|
||
|
1311 -263.538195 0.112E-03 0.430938 0.123E-02 0.005745 0.105E-04 18340.9513
|
||
|
1316 -263.538191 0.112E-03 0.430886 0.123E-02 0.005745 0.105E-04 18354.5491
|
||
|
1317 -263.538190 0.112E-03 0.430874 0.123E-02 0.005745 0.105E-04 18359.6774
|
||
|
1318 -263.538189 0.111E-03 0.430855 0.123E-02 0.005745 0.105E-04 18361.7492
|
||
|
1321 -263.538200 0.111E-03 0.430994 0.123E-02 0.005746 0.105E-04 18371.3208
|
||
|
1324 -263.538197 0.111E-03 0.430953 0.123E-02 0.005745 0.105E-04 18389.0263
|
||
|
1330 -263.538213 0.111E-03 0.431131 0.122E-02 0.005747 0.104E-04 18392.6331
|
||
|
1333 -263.538216 0.111E-03 0.431164 0.122E-02 0.005747 0.104E-04 18419.6703
|
||
|
1345 -263.538216 0.110E-03 0.431146 0.121E-02 0.005747 0.103E-04 18427.8218
|
||
|
1347 -263.538206 0.110E-03 0.431044 0.121E-02 0.005746 0.103E-04 18448.7632
|
||
|
1354 -263.538219 0.110E-03 0.431196 0.121E-02 0.005747 0.103E-04 18458.7782
|
||
|
1362 -263.538227 0.109E-03 0.431265 0.120E-02 0.005748 0.103E-04 18478.3406
|
||
|
1364 -263.538229 0.109E-03 0.431284 0.120E-02 0.005748 0.103E-04 18479.5440
|
||
|
1369 -263.538216 0.109E-03 0.431140 0.120E-02 0.005747 0.102E-04 18496.1584
|
||
|
1370 -263.538219 0.109E-03 0.431172 0.120E-02 0.005748 0.102E-04 18504.1252
|
||
|
1373 -263.538210 0.109E-03 0.431076 0.120E-02 0.005747 0.102E-04 18506.4701
|
||
|
1375 -263.538207 0.109E-03 0.431049 0.120E-02 0.005746 0.102E-04 18516.3986
|
||
|
1380 -263.538214 0.108E-03 0.431123 0.120E-02 0.005747 0.102E-04 18535.8267
|
||
|
1382 -263.538210 0.108E-03 0.431074 0.120E-02 0.005747 0.102E-04 18544.3456
|
||
|
1389 -263.538222 0.108E-03 0.431202 0.119E-02 0.005748 0.102E-04 18572.1794
|
||
|
1398 -263.538235 0.108E-03 0.431320 0.119E-02 0.005749 0.101E-04 18583.0188
|
||
|
1400 -263.538240 0.108E-03 0.431379 0.119E-02 0.005750 0.101E-04 18592.0551
|
||
|
1405 -263.538250 0.108E-03 0.431482 0.119E-02 0.005751 0.101E-04 18604.0635
|
||
|
1411 -263.538252 0.108E-03 0.431494 0.119E-02 0.005751 0.101E-04 18622.2566
|
||
|
1412 -263.538254 0.108E-03 0.431517 0.119E-02 0.005751 0.101E-04 18624.8677
|
||
|
1415 -263.538257 0.108E-03 0.431556 0.119E-02 0.005751 0.101E-04 18628.7504
|
||
|
1422 -263.538250 0.107E-03 0.431487 0.118E-02 0.005751 0.101E-04 18652.4822
|
||
|
1427 -263.538256 0.107E-03 0.431536 0.118E-02 0.005751 0.101E-04 18659.9699
|
||
|
1430 -263.538255 0.107E-03 0.431524 0.118E-02 0.005751 0.100E-04 18669.9057
|
||
|
1432 -263.538253 0.107E-03 0.431498 0.118E-02 0.005751 0.100E-04 18678.2411
|
||
|
1439 -263.538256 0.106E-03 0.431529 0.117E-02 0.005751 0.996E-05 18692.1994
|
||
|
1446 -263.538255 0.106E-03 0.431511 0.117E-02 0.005751 0.992E-05 18712.3607
|
||
|
1448 -263.538259 0.106E-03 0.431562 0.117E-02 0.005752 0.991E-05 18715.5634
|
||
|
1457 -263.538267 0.105E-03 0.431630 0.116E-02 0.005752 0.990E-05 18734.4240
|
||
|
1458 -263.538268 0.105E-03 0.431647 0.116E-02 0.005753 0.989E-05 18738.9053
|
||
|
1461 -263.538276 0.105E-03 0.431731 0.116E-02 0.005753 0.990E-05 18747.1874
|
||
|
1464 -263.538270 0.105E-03 0.431665 0.116E-02 0.005753 0.989E-05 18757.5572
|
||
|
1468 -263.538260 0.105E-03 0.431555 0.116E-02 0.005752 0.987E-05 18765.3192
|
||
|
1472 -263.538263 0.105E-03 0.431582 0.116E-02 0.005752 0.986E-05 18777.9165
|
||
|
1478 -263.538257 0.105E-03 0.431514 0.116E-02 0.005752 0.985E-05 18794.3845
|
||
|
1480 -263.538257 0.105E-03 0.431524 0.116E-02 0.005752 0.983E-05 18799.1205
|
||
|
1481 -263.538257 0.105E-03 0.431526 0.115E-02 0.005752 0.983E-05 18801.6400
|
||
|
1489 -263.538269 0.104E-03 0.431648 0.115E-02 0.005753 0.981E-05 18820.7289
|
||
|
1491 -263.538272 0.104E-03 0.431670 0.115E-02 0.005753 0.981E-05 18825.1255
|
||
|
1495 -263.538270 0.104E-03 0.431652 0.115E-02 0.005753 0.979E-05 18841.9544
|
||
|
1501 -263.538279 0.104E-03 0.431744 0.115E-02 0.005754 0.978E-05 18845.3548
|
||
|
1503 -263.538282 0.104E-03 0.431765 0.115E-02 0.005754 0.977E-05 18855.8670
|
||
|
1510 -263.538277 0.104E-03 0.431705 0.115E-02 0.005754 0.977E-05 18864.1463
|
||
|
1520 -263.538281 0.104E-03 0.431742 0.114E-02 0.005754 0.974E-05 18881.3689
|
||
|
1522 -263.538280 0.104E-03 0.431721 0.114E-02 0.005754 0.973E-05 18886.2514
|
||
|
1523 -263.538280 0.104E-03 0.431723 0.114E-02 0.005754 0.973E-05 18889.3754
|
||
|
1529 -263.538284 0.103E-03 0.431764 0.114E-02 0.005755 0.970E-05 18909.7197
|
||
|
1531 -263.538290 0.103E-03 0.431836 0.114E-02 0.005755 0.970E-05 18911.3444
|
||
|
1537 -263.538301 0.103E-03 0.431957 0.114E-02 0.005756 0.971E-05 18928.2218
|
||
|
1538 -263.538302 0.103E-03 0.431958 0.114E-02 0.005756 0.970E-05 18932.0778
|
||
|
1541 -263.538299 0.103E-03 0.431920 0.114E-02 0.005756 0.970E-05 18937.0871
|
||
|
1543 -263.538299 0.103E-03 0.431927 0.114E-02 0.005756 0.969E-05 18952.4903
|
||
|
1556 -263.538286 0.102E-03 0.431785 0.113E-02 0.005755 0.962E-05 18967.2044
|
||
|
1557 -263.538285 0.102E-03 0.431769 0.113E-02 0.005755 0.962E-05 18974.3067
|
||
|
1558 -263.538287 0.102E-03 0.431788 0.113E-02 0.005755 0.961E-05 18995.6561
|
||
|
1570 -263.538285 0.102E-03 0.431750 0.112E-02 0.005755 0.959E-05 18998.9626
|
||
|
1576 -263.538286 0.102E-03 0.431768 0.112E-02 0.005755 0.956E-05 19023.6458
|
||
|
1577 -263.538284 0.102E-03 0.431747 0.112E-02 0.005755 0.955E-05 19026.1797
|
||
|
1587 -263.538314 0.101E-03 0.432099 0.111E-02 0.005757 0.946E-05 19036.1153
|
||
|
1589 -263.538314 0.101E-03 0.432091 0.111E-02 0.005757 0.945E-05 19039.7778
|
||
|
1598 -263.538323 0.100E-03 0.432192 0.111E-02 0.005758 0.942E-05 19051.8946
|
||
|
1602 -263.538318 0.100E-03 0.432130 0.111E-02 0.005758 0.941E-05 19061.9549
|
||
|
1611 -263.538316 0.100E-03 0.432116 0.110E-02 0.005758 0.938E-05 19079.3089
|
||
|
1612 -263.538322 0.100E-03 0.432174 0.110E-02 0.005758 0.940E-05 19086.3023
|
||
|
1621 -263.538329 0.100E-03 0.432265 0.110E-02 0.005759 0.938E-05 19110.3229
|
||
|
1623 -263.538332 0.100E-03 0.432299 0.110E-02 0.005759 0.938E-05 19131.6936
|
||
|
1634 -263.538327 0.995E-04 0.432240 0.110E-02 0.005759 0.933E-05 19138.7136
|
||
|
1639 -263.538328 0.993E-04 0.432235 0.110E-02 0.005759 0.932E-05 19147.7005
|
||
|
1647 -263.538328 0.991E-04 0.432234 0.109E-02 0.005759 0.930E-05 19167.2497
|
||
|
1650 -263.538329 0.990E-04 0.432242 0.109E-02 0.005759 0.928E-05 19177.2995
|
||
|
1663 -263.538338 0.989E-04 0.432358 0.109E-02 0.005760 0.927E-05 19198.5848
|
||
|
1667 -263.538336 0.987E-04 0.432339 0.109E-02 0.005759 0.925E-05 19218.5109
|
||
|
1676 -263.538344 0.983E-04 0.432425 0.109E-02 0.005760 0.922E-05 19241.2393
|
||
|
1689 -263.538356 0.979E-04 0.432567 0.108E-02 0.005761 0.918E-05 19254.0249
|
||
|
1690 -263.538358 0.978E-04 0.432582 0.108E-02 0.005761 0.917E-05 19297.4151
|
||
|
1723 -263.538353 0.969E-04 0.432532 0.107E-02 0.005761 0.908E-05 19303.6953
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
5.760582307315606E-003
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.347935 GB ] [ VIRT MEM : 35.949306 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175608.068268 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20971495
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.347935 GB ] [ VIRT MEM : 35.949306 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175608.544426 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20971495
|
||
|
* pt2_n_tasks_max 870
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9439336686633804
|
||
|
|
||
|
Summary at N_det = 20971520
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.48939147
|
||
|
# PT2 -0.04895689 0.00009677
|
||
|
# rPT2 -0.04867648 0.00009621
|
||
|
#
|
||
|
# E+PT2 -263.53834836 0.00009677
|
||
|
# E+rPT2 -263.53806795 0.00009621
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 20971520
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.412633493876933E-003
|
||
|
E = -263.489391471976
|
||
|
Variance = 0.432471479374729 +/- 1.068852825391327E-003
|
||
|
PT norm = 7.589850003337092E-002 +/- 5.975606317053552E-005
|
||
|
PT2 = -4.895688572172477E-002 +/- 9.676845764986494E-005
|
||
|
rPT2 = -4.867648084737300E-002 +/- 9.621420778677604E-005
|
||
|
E+PT2 = -263.538348357698 +/- 9.676845764986494E-005
|
||
|
E+rPT2 = -263.538067952823 +/- 9.621420778677604E-005
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.58237245227
|
||
|
Vee = 295.520004951099
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.302682755715
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0561 -263.57267472
|
||
|
-0.0634 -263.57516826
|
||
|
-0.0708 -263.57634934
|
||
|
-0.0790 -263.57541563
|
||
|
-0.0870 -263.57533498
|
||
|
-0.0955 -263.57558453
|
||
|
-0.1054 -263.57564452
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1823864
|
||
|
* Number of unique beta determinants 1823735
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.702961 GB ] [ VIRT MEM : 41.975418 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 176726.032345 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) 68.32348537817597
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
0 -263.4893914720 0.003413 0.143E-02
|
||
|
1 -263.5008854067 0.002969 0.167E-03
|
||
|
2 -263.5012109822 0.003088 0.184E-04
|
||
|
3 -263.5012614595 0.003132 0.212E-05
|
||
|
4 -263.5012734352 0.003137 0.541E-06
|
||
|
5 -263.5012770666 0.003132 0.167E-06
|
||
|
6 -263.5012782186 0.003131 0.577E-07
|
||
|
7 -263.5012786105 0.003132 0.179E-07
|
||
|
8 -263.5012787276 0.003132 0.512E-08
|
||
|
9 -263.5012787593 0.003132 0.146E-08
|
||
|
10 -263.5012787681 0.003133 0.427E-09
|
||
|
11 -263.5012787707 0.003133 0.127E-09
|
||
|
12 -263.5012787715 0.003133 0.397E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 72.221298 GB ] [ VIRT MEM : 98.350433 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186829.174660 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.408745 GB ] [ VIRT MEM : 41.631664 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186833.488058 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -263.5012787715497
|
||
|
* S^2 of state 1 0.3132846603060979E-02
|
||
|
* Saved determinants 41943040
|
||
|
--------------------------------------------------------------------------------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.401890 GB ] [ VIRT MEM : 41.631664 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 187064.696613 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 41942928
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.406563 GB ] [ VIRT MEM : 35.759140 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 187079.024697 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 41942928
|
||
|
* pt2_n_tasks_max 870
|
||
|
* PT2 Energy denominator -263.5012787715497
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.751110 GB ] [ VIRT MEM : 42.470085 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 187103.258009 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 41942928
|
||
|
* Number of comb teeth 100
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.751110 GB ] [ VIRT MEM : 42.470085 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 187104.179812 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 41942928
|
||
|
* pt2_n_tasks_max 870
|
||
|
* Number of tasks 42774981
|
||
|
* Number of fragmented tasks 15269
|
||
|
* Number of threads for PT2 128
|
||
|
* Memory (Gb) 62.58763397693634
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Samples Energy Variance Norm^2 Seconds
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
3 -263.543933 0.368E-02 0.390922 0.412E-01 0.004856 0.325E-03 3474.6406
|
||
|
4 -263.542369 0.300E-02 0.373826 0.333E-01 0.004711 0.270E-03 4181.6187
|
||
|
5 -263.543364 0.251E-02 0.381952 0.267E-01 0.004830 0.240E-03 4780.2459
|
||
|
6 -263.542119 0.241E-02 0.368806 0.255E-01 0.004712 0.230E-03 5435.8975
|
||
|
7 -263.541942 0.202E-02 0.366686 0.215E-01 0.004697 0.194E-03 5905.4814
|
||
|
8 -263.541336 0.185E-02 0.360019 0.197E-01 0.004641 0.177E-03 6520.4085
|
||
|
9 -263.541471 0.163E-02 0.360663 0.173E-01 0.004662 0.157E-03 7158.2638
|
||
|
10 -263.542264 0.167E-02 0.370033 0.182E-01 0.004730 0.156E-03 7278.8814
|
||
|
11 -263.543149 0.176E-02 0.380905 0.199E-01 0.004803 0.160E-03 7410.0873
|
||
|
12 -263.543210 0.160E-02 0.382037 0.181E-01 0.004804 0.145E-03 7775.7711
|
||
|
13 -263.543239 0.147E-02 0.381872 0.167E-01 0.004810 0.134E-03 7912.7471
|
||
|
14 -263.542922 0.140E-02 0.378122 0.159E-01 0.004784 0.126E-03 8277.7062
|
||
|
15 -263.542898 0.130E-02 0.378382 0.148E-01 0.004777 0.118E-03 8537.3547
|
||
|
17 -263.543194 0.118E-02 0.382468 0.135E-01 0.004798 0.106E-03 8678.5044
|
||
|
18 -263.543402 0.113E-02 0.384696 0.130E-01 0.004818 0.102E-03 8896.4731
|
||
|
19 -263.543492 0.107E-02 0.385515 0.123E-01 0.004827 0.965E-04 9328.6644
|
||
|
20 -263.543282 0.104E-02 0.382750 0.120E-01 0.004812 0.928E-04 9803.5091
|
||
|
21 -263.543356 0.991E-03 0.383396 0.114E-01 0.004820 0.886E-04 9859.9529
|
||
|
22 -263.543289 0.946E-03 0.383188 0.109E-01 0.004811 0.851E-04 10049.8841
|
||
|
23 -263.543125 0.919E-03 0.381382 0.105E-01 0.004795 0.827E-04 10174.4498
|
||
|
24 -263.543099 0.880E-03 0.381214 0.101E-01 0.004791 0.793E-04 10466.0640
|
||
|
25 -263.543095 0.843E-03 0.381574 0.967E-02 0.004789 0.760E-04 10542.2990
|
||
|
26 -263.543088 0.810E-03 0.381580 0.929E-02 0.004787 0.730E-04 10622.3863
|
||
|
27 -263.543284 0.804E-03 0.384190 0.931E-02 0.004801 0.716E-04 11043.3275
|
||
|
28 -263.543223 0.776E-03 0.383356 0.901E-02 0.004796 0.691E-04 11429.3406
|
||
|
29 -263.543046 0.770E-03 0.381209 0.896E-02 0.004781 0.683E-04 11820.9835
|
||
|
30 -263.543141 0.750E-03 0.382091 0.870E-02 0.004792 0.668E-04 12202.7662
|
||
|
31 -263.543003 0.738E-03 0.380629 0.852E-02 0.004778 0.662E-04 12290.4305
|
||
|
32 -263.543084 0.719E-03 0.381051 0.826E-02 0.004790 0.652E-04 12615.7454
|
||
|
33 -263.543146 0.700E-03 0.381549 0.802E-02 0.004797 0.636E-04 12691.4285
|
||
|
34 -263.543176 0.678E-03 0.381965 0.778E-02 0.004799 0.616E-04 13085.5104
|
||
|
35 -263.543406 0.697E-03 0.384399 0.794E-02 0.004822 0.641E-04 13232.6515
|
||
|
36 -263.543476 0.683E-03 0.385134 0.777E-02 0.004828 0.628E-04 13341.0633
|
||
|
37 -263.543783 0.733E-03 0.388480 0.827E-02 0.004857 0.674E-04 13405.2421
|
||
|
38 -263.544043 0.759E-03 0.391389 0.857E-02 0.004880 0.696E-04 13480.9597
|
||
|
39 -263.543917 0.750E-03 0.389808 0.850E-02 0.004870 0.685E-04 13586.8098
|
||
|
40 -263.543943 0.731E-03 0.390415 0.830E-02 0.004869 0.668E-04 13713.6801
|
||
|
41 -263.543881 0.717E-03 0.389631 0.814E-02 0.004864 0.656E-04 13964.0236
|
||
|
42 -263.543863 0.700E-03 0.389527 0.794E-02 0.004861 0.640E-04 14207.2536
|
||
|
43 -263.543795 0.687E-03 0.388742 0.779E-02 0.004855 0.628E-04 14518.0445
|
||
|
44 -263.543870 0.675E-03 0.389503 0.765E-02 0.004862 0.618E-04 14576.3896
|
||
|
45 -263.543722 0.676E-03 0.387869 0.766E-02 0.004849 0.619E-04 14701.8811
|
||
|
46 -263.543689 0.662E-03 0.387511 0.750E-02 0.004845 0.606E-04 14752.9465
|
||
|
47 -263.543850 0.668E-03 0.389177 0.752E-02 0.004861 0.613E-04 14964.9941
|
||
|
48 -263.543851 0.655E-03 0.389168 0.738E-02 0.004861 0.601E-04 15079.4696
|
||
|
49 -263.543896 0.643E-03 0.389472 0.723E-02 0.004867 0.592E-04 15211.3436
|
||
|
50 -263.543786 0.640E-03 0.388222 0.720E-02 0.004856 0.590E-04 15350.3419
|
||
|
51 -263.543848 0.630E-03 0.388829 0.708E-02 0.004862 0.581E-04 15414.4151
|
||
|
52 -263.543770 0.622E-03 0.387742 0.701E-02 0.004858 0.572E-04 15500.2786
|
||
|
53 -263.543832 0.613E-03 0.388502 0.692E-02 0.004862 0.563E-04 15594.9576
|
||
|
54 -263.543745 0.608E-03 0.387503 0.687E-02 0.004855 0.558E-04 15675.6591
|
||
|
55 -263.543697 0.599E-03 0.387065 0.676E-02 0.004850 0.550E-04 15805.4445
|
||
|
56 -263.543693 0.589E-03 0.387030 0.664E-02 0.004850 0.540E-04 15846.9320
|
||
|
57 -263.543655 0.579E-03 0.386527 0.654E-02 0.004847 0.531E-04 15852.5043
|
||
|
58 -263.543668 0.569E-03 0.386414 0.642E-02 0.004851 0.524E-04 15966.4749
|
||
|
59 -263.543767 0.569E-03 0.387548 0.643E-02 0.004860 0.522E-04 15976.7911
|
||
|
60 -263.543690 0.565E-03 0.386720 0.638E-02 0.004853 0.519E-04 16063.7410
|
||
|
61 -263.543575 0.567E-03 0.385461 0.640E-02 0.004842 0.521E-04 16127.3774
|
||
|
62 -263.543595 0.559E-03 0.385632 0.629E-02 0.004844 0.513E-04 16211.0344
|
||
|
63 -263.543469 0.564E-03 0.384188 0.636E-02 0.004833 0.516E-04 16347.1570
|
||
|
65 -263.543595 0.557E-03 0.385408 0.625E-02 0.004847 0.514E-04 16445.1460
|
||
|
66 -263.543622 0.549E-03 0.385937 0.617E-02 0.004847 0.506E-04 16446.8094
|
||
|
67 -263.543620 0.541E-03 0.385735 0.608E-02 0.004849 0.498E-04 16527.7305
|
||
|
68 -263.543586 0.534E-03 0.385468 0.600E-02 0.004845 0.492E-04 16606.3907
|
||
|
69 -263.543495 0.534E-03 0.384437 0.600E-02 0.004837 0.492E-04 16694.2193
|
||
|
70 -263.543489 0.526E-03 0.384459 0.591E-02 0.004835 0.485E-04 16714.8935
|
||
|
71 -263.543537 0.521E-03 0.385038 0.587E-02 0.004839 0.479E-04 16906.7104
|
||
|
73 -263.543591 0.508E-03 0.385523 0.572E-02 0.004845 0.468E-04 16946.8146
|
||
|
74 -263.543504 0.509E-03 0.384530 0.573E-02 0.004837 0.468E-04 17045.4309
|
||
|
75 -263.543418 0.509E-03 0.383615 0.572E-02 0.004829 0.469E-04 17084.3527
|
||
|
76 -263.543381 0.504E-03 0.383201 0.566E-02 0.004826 0.464E-04 17124.4952
|
||
|
77 -263.543331 0.500E-03 0.382607 0.562E-02 0.004822 0.459E-04 17211.4849
|
||
|
78 -263.543349 0.494E-03 0.382802 0.555E-02 0.004823 0.454E-04 17260.0506
|
||
|
79 -263.543373 0.488E-03 0.383078 0.549E-02 0.004826 0.449E-04 17299.7678
|
||
|
80 -263.543311 0.484E-03 0.382417 0.543E-02 0.004820 0.446E-04 17390.9373
|
||
|
81 -263.543312 0.478E-03 0.382471 0.537E-02 0.004820 0.440E-04 17421.0275
|
||
|
82 -263.543326 0.472E-03 0.382690 0.530E-02 0.004820 0.435E-04 17477.5381
|
||
|
83 -263.543266 0.470E-03 0.382069 0.528E-02 0.004814 0.433E-04 17495.4404
|
||
|
84 -263.543419 0.489E-03 0.383658 0.545E-02 0.004829 0.454E-04 17560.9613
|
||
|
85 -263.543438 0.484E-03 0.383918 0.539E-02 0.004831 0.449E-04 17610.6115
|
||
|
86 -263.543465 0.479E-03 0.384363 0.535E-02 0.004833 0.444E-04 17695.8017
|
||
|
87 -263.543519 0.476E-03 0.384905 0.531E-02 0.004838 0.442E-04 17784.0384
|
||
|
89 -263.543413 0.472E-03 0.383853 0.526E-02 0.004827 0.439E-04 17863.8197
|
||
|
90 -263.543410 0.467E-03 0.383844 0.520E-02 0.004827 0.434E-04 17871.2247
|
||
|
91 -263.543399 0.462E-03 0.383691 0.514E-02 0.004826 0.429E-04 17958.7696
|
||
|
92 -263.543359 0.459E-03 0.383189 0.511E-02 0.004823 0.426E-04 18016.7018
|
||
|
93 -263.543482 0.470E-03 0.384485 0.522E-02 0.004835 0.438E-04 18095.0421
|
||
|
95 -263.543582 0.465E-03 0.385625 0.516E-02 0.004844 0.433E-04 18131.8269
|
||
|
96 -263.543532 0.463E-03 0.385125 0.513E-02 0.004839 0.431E-04 18190.5629
|
||
|
97 -263.543574 0.460E-03 0.385649 0.510E-02 0.004842 0.428E-04 18272.5322
|
||
|
98 -263.543597 0.456E-03 0.385914 0.506E-02 0.004844 0.424E-04 18307.1646
|
||
|
100 -263.543526 0.450E-03 0.385243 0.498E-02 0.004836 0.419E-04 18360.5009
|
||
|
101 -263.543565 0.447E-03 0.385654 0.495E-02 0.004840 0.417E-04 18384.9104
|
||
|
103 -263.543595 0.442E-03 0.386012 0.490E-02 0.004843 0.411E-04 18469.2243
|
||
|
104 -263.543588 0.438E-03 0.385954 0.485E-02 0.004842 0.408E-04 18557.7902
|
||
|
105 -263.543580 0.433E-03 0.385824 0.481E-02 0.004841 0.404E-04 18646.1498
|
||
|
107 -263.543529 0.427E-03 0.385180 0.474E-02 0.004837 0.398E-04 18651.7664
|
||
|
109 -263.543576 0.420E-03 0.385739 0.466E-02 0.004841 0.390E-04 18714.3752
|
||
|
110 -263.543629 0.419E-03 0.386317 0.466E-02 0.004846 0.390E-04 18766.9879
|
||
|
111 -263.543596 0.417E-03 0.385943 0.463E-02 0.004843 0.387E-04 18825.7035
|
||
|
113 -263.543607 0.410E-03 0.385993 0.455E-02 0.004845 0.380E-04 18937.8821
|
||
|
114 -263.543614 0.406E-03 0.386131 0.451E-02 0.004845 0.377E-04 18997.5950
|
||
|
115 -263.543571 0.405E-03 0.385610 0.450E-02 0.004841 0.375E-04 19047.9236
|
||
|
116 -263.543563 0.401E-03 0.385550 0.446E-02 0.004840 0.372E-04 19061.0978
|
||
|
117 -263.543521 0.400E-03 0.385067 0.445E-02 0.004837 0.371E-04 19080.7322
|
||
|
118 -263.543573 0.399E-03 0.385585 0.444E-02 0.004842 0.370E-04 19112.1335
|
||
|
119 -263.543501 0.402E-03 0.384778 0.447E-02 0.004835 0.373E-04 19126.4397
|
||
|
120 -263.543516 0.399E-03 0.384914 0.444E-02 0.004837 0.370E-04 19222.8071
|
||
|
121 -263.543500 0.396E-03 0.384730 0.440E-02 0.004836 0.367E-04 19236.6231
|
||
|
122 -263.543477 0.394E-03 0.384466 0.438E-02 0.004833 0.365E-04 19301.1570
|
||
|
123 -263.543433 0.393E-03 0.384007 0.436E-02 0.004829 0.364E-04 19345.6494
|
||
|
124 -263.543391 0.392E-03 0.383490 0.436E-02 0.004826 0.363E-04 19458.9126
|
||
|
125 -263.543381 0.389E-03 0.383415 0.432E-02 0.004824 0.360E-04 19521.2590
|
||
|
126 -263.543374 0.386E-03 0.383278 0.429E-02 0.004824 0.358E-04 19603.5678
|
||
|
127 -263.543395 0.382E-03 0.383424 0.425E-02 0.004827 0.355E-04 19634.8354
|
||
|
128 -263.543494 0.392E-03 0.384435 0.434E-02 0.004837 0.366E-04 19696.4644
|
||
|
131 -263.543631 0.397E-03 0.385978 0.442E-02 0.004850 0.368E-04 19780.5873
|
||
|
132 -263.543672 0.396E-03 0.386564 0.443E-02 0.004852 0.366E-04 19811.0909
|
||
|
133 -263.543677 0.393E-03 0.386633 0.440E-02 0.004852 0.363E-04 19823.7198
|
||
|
134 -263.543700 0.391E-03 0.386968 0.438E-02 0.004854 0.361E-04 19870.6369
|
||
|
135 -263.543687 0.388E-03 0.386794 0.434E-02 0.004853 0.358E-04 19920.9965
|
||
|
136 -263.543683 0.385E-03 0.386729 0.431E-02 0.004853 0.356E-04 19977.0505
|
||
|
137 -263.543671 0.383E-03 0.386551 0.428E-02 0.004852 0.353E-04 20044.3126
|
||
|
138 -263.543603 0.386E-03 0.385780 0.432E-02 0.004846 0.356E-04 20108.1748
|
||
|
139 -263.543600 0.383E-03 0.385695 0.429E-02 0.004846 0.354E-04 20131.6385
|
||
|
140 -263.543623 0.381E-03 0.385947 0.427E-02 0.004848 0.352E-04 20147.8568
|
||
|
141 -263.543588 0.380E-03 0.385607 0.425E-02 0.004844 0.351E-04 20203.1738
|
||
|
142 -263.543561 0.378E-03 0.385275 0.423E-02 0.004842 0.350E-04 20220.1064
|
||
|
143 -263.543585 0.377E-03 0.385460 0.421E-02 0.004845 0.348E-04 20319.0118
|
||
|
144 -263.543586 0.374E-03 0.385430 0.418E-02 0.004846 0.346E-04 20346.0902
|
||
|
145 -263.543607 0.372E-03 0.385605 0.416E-02 0.004848 0.344E-04 20385.4928
|
||
|
146 -263.543606 0.369E-03 0.385568 0.413E-02 0.004848 0.342E-04 20397.1015
|
||
|
147 -263.543607 0.367E-03 0.385578 0.410E-02 0.004848 0.340E-04 20493.5195
|
||
|
148 -263.543587 0.365E-03 0.385383 0.408E-02 0.004846 0.338E-04 20522.2357
|
||
|
149 -263.543581 0.363E-03 0.385296 0.405E-02 0.004846 0.336E-04 20570.6902
|
||
|
151 -263.543552 0.359E-03 0.384899 0.401E-02 0.004844 0.332E-04 20672.0163
|
||
|
152 -263.543554 0.356E-03 0.384993 0.398E-02 0.004844 0.330E-04 20746.9825
|
||
|
153 -263.543520 0.356E-03 0.384635 0.397E-02 0.004840 0.329E-04 20805.4026
|
||
|
154 -263.543474 0.356E-03 0.384140 0.398E-02 0.004836 0.330E-04 20865.5362
|
||
|
155 -263.543449 0.355E-03 0.383873 0.396E-02 0.004834 0.329E-04 20921.2650
|
||
|
156 -263.543496 0.356E-03 0.384398 0.397E-02 0.004838 0.330E-04 20979.6584
|
||
|
157 -263.543547 0.356E-03 0.384843 0.397E-02 0.004844 0.331E-04 21021.0784
|
||
|
158 -263.543531 0.354E-03 0.384668 0.394E-02 0.004842 0.329E-04 21070.8713
|
||
|
159 -263.543569 0.354E-03 0.384970 0.393E-02 0.004847 0.331E-04 21101.8350
|
||
|
160 -263.543527 0.354E-03 0.384485 0.394E-02 0.004843 0.330E-04 21180.0003
|
||
|
161 -263.543544 0.352E-03 0.384692 0.392E-02 0.004845 0.328E-04 21190.9538
|
||
|
162 -263.543522 0.351E-03 0.384458 0.390E-02 0.004842 0.327E-04 21241.9516
|
||
|
163 -263.543488 0.350E-03 0.384091 0.389E-02 0.004839 0.327E-04 21316.8512
|
||
|
165 -263.543470 0.346E-03 0.383813 0.385E-02 0.004838 0.323E-04 21404.2918
|
||
|
167 -263.543439 0.344E-03 0.383507 0.383E-02 0.004835 0.321E-04 21431.8631
|
||
|
168 -263.543420 0.343E-03 0.383273 0.382E-02 0.004833 0.319E-04 21449.7469
|
||
|
169 -263.543444 0.342E-03 0.383476 0.380E-02 0.004836 0.318E-04 21533.5442
|
||
|
170 -263.543451 0.340E-03 0.383528 0.378E-02 0.004836 0.317E-04 21607.6113
|
||
|
171 -263.543455 0.338E-03 0.383596 0.375E-02 0.004837 0.315E-04 21662.4670
|
||
|
172 -263.543457 0.336E-03 0.383556 0.373E-02 0.004838 0.313E-04 21707.5144
|
||
|
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|
1659 -263.543715 0.107E-03 0.386486 0.119E-02 0.004860 0.996E-05 39931.7501
|
||
|
1665 -263.543714 0.107E-03 0.386461 0.119E-02 0.004860 0.994E-05 39959.3422
|
||
|
1666 -263.543713 0.107E-03 0.386456 0.119E-02 0.004860 0.994E-05 39972.4202
|
||
|
1674 -263.543719 0.106E-03 0.386510 0.119E-02 0.004861 0.991E-05 39997.3340
|
||
|
1680 -263.543712 0.106E-03 0.386428 0.118E-02 0.004860 0.989E-05 40024.7692
|
||
|
1681 -263.543712 0.106E-03 0.386429 0.118E-02 0.004860 0.989E-05 40041.8621
|
||
|
1689 -263.543715 0.106E-03 0.386462 0.118E-02 0.004860 0.986E-05 40075.1592
|
||
|
1693 -263.543715 0.106E-03 0.386452 0.118E-02 0.004860 0.985E-05 40099.4687
|
||
|
1694 -263.543715 0.106E-03 0.386457 0.118E-02 0.004860 0.984E-05 40102.6962
|
||
|
1698 -263.543718 0.106E-03 0.386482 0.118E-02 0.004861 0.984E-05 40119.9541
|
||
|
1699 -263.543715 0.106E-03 0.386453 0.118E-02 0.004861 0.984E-05 40127.4524
|
||
|
1702 -263.543714 0.106E-03 0.386440 0.117E-02 0.004860 0.982E-05 40143.5611
|
||
|
1710 -263.543706 0.105E-03 0.386349 0.117E-02 0.004860 0.980E-05 40166.8472
|
||
|
1715 -263.543700 0.105E-03 0.386282 0.117E-02 0.004859 0.978E-05 40197.0530
|
||
|
1720 -263.543713 0.105E-03 0.386426 0.117E-02 0.004860 0.980E-05 40211.9434
|
||
|
1726 -263.543727 0.105E-03 0.386584 0.117E-02 0.004862 0.980E-05 40244.3903
|
||
|
1729 -263.543728 0.105E-03 0.386581 0.117E-02 0.004862 0.980E-05 40271.3305
|
||
|
1734 -263.543733 0.105E-03 0.386638 0.117E-02 0.004862 0.977E-05 40287.4551
|
||
|
1737 -263.543730 0.105E-03 0.386624 0.117E-02 0.004862 0.976E-05 40295.1377
|
||
|
1740 -263.543726 0.105E-03 0.386576 0.117E-02 0.004861 0.974E-05 40307.3426
|
||
|
1741 -263.543724 0.105E-03 0.386555 0.117E-02 0.004861 0.974E-05 40313.7190
|
||
|
1746 -263.543732 0.105E-03 0.386636 0.116E-02 0.004862 0.974E-05 40336.0656
|
||
|
1753 -263.543739 0.104E-03 0.386710 0.116E-02 0.004863 0.969E-05 40372.7162
|
||
|
1757 -263.543733 0.104E-03 0.386638 0.116E-02 0.004862 0.967E-05 40382.0004
|
||
|
1765 -263.543727 0.104E-03 0.386575 0.116E-02 0.004862 0.967E-05 40428.1065
|
||
|
1770 -263.543723 0.104E-03 0.386535 0.115E-02 0.004861 0.965E-05 40443.3948
|
||
|
1772 -263.543718 0.104E-03 0.386479 0.115E-02 0.004861 0.964E-05 40455.1172
|
||
|
1774 -263.543716 0.104E-03 0.386462 0.115E-02 0.004861 0.963E-05 40466.2350
|
||
|
1778 -263.543719 0.103E-03 0.386498 0.115E-02 0.004861 0.962E-05 40479.4584
|
||
|
1780 -263.543722 0.103E-03 0.386523 0.115E-02 0.004861 0.961E-05 40484.1777
|
||
|
1785 -263.543721 0.103E-03 0.386513 0.115E-02 0.004861 0.959E-05 40509.7699
|
||
|
1791 -263.543713 0.103E-03 0.386420 0.114E-02 0.004860 0.957E-05 40537.1054
|
||
|
1793 -263.543714 0.103E-03 0.386427 0.114E-02 0.004860 0.957E-05 40540.5339
|
||
|
1795 -263.543711 0.103E-03 0.386396 0.114E-02 0.004860 0.956E-05 40555.0276
|
||
|
1806 -263.543720 0.102E-03 0.386490 0.114E-02 0.004861 0.954E-05 40599.1704
|
||
|
1808 -263.543721 0.102E-03 0.386495 0.114E-02 0.004861 0.953E-05 40615.5567
|
||
|
1812 -263.543718 0.102E-03 0.386450 0.114E-02 0.004861 0.953E-05 40622.9828
|
||
|
1813 -263.543715 0.102E-03 0.386417 0.114E-02 0.004861 0.953E-05 40634.5135
|
||
|
1818 -263.543718 0.102E-03 0.386449 0.114E-02 0.004861 0.952E-05 40651.9950
|
||
|
1825 -263.543717 0.102E-03 0.386428 0.113E-02 0.004861 0.949E-05 40681.0012
|
||
|
1830 -263.543720 0.102E-03 0.386472 0.113E-02 0.004861 0.947E-05 40705.5910
|
||
|
1835 -263.543717 0.102E-03 0.386461 0.113E-02 0.004861 0.946E-05 40723.6092
|
||
|
1848 -263.543713 0.101E-03 0.386427 0.113E-02 0.004860 0.942E-05 40764.4382
|
||
|
1851 -263.543711 0.101E-03 0.386406 0.112E-02 0.004860 0.941E-05 40808.9175
|
||
|
1860 -263.543697 0.101E-03 0.386260 0.112E-02 0.004859 0.939E-05 40835.4990
|
||
|
1867 -263.543701 0.101E-03 0.386290 0.112E-02 0.004859 0.938E-05 40847.5002
|
||
|
1873 -263.543711 0.101E-03 0.386405 0.112E-02 0.004860 0.936E-05 40874.7755
|
||
|
1874 -263.543711 0.100E-03 0.386403 0.112E-02 0.004860 0.936E-05 40875.9786
|
||
|
1878 -263.543707 0.100E-03 0.386351 0.112E-02 0.004860 0.936E-05 40891.8882
|
||
|
1888 -263.543719 0.100E-03 0.386475 0.111E-02 0.004861 0.934E-05 40935.3508
|
||
|
1894 -263.543718 0.100E-03 0.386468 0.111E-02 0.004861 0.932E-05 40953.3973
|
||
|
1896 -263.543715 0.100E-03 0.386440 0.111E-02 0.004861 0.931E-05 40962.2130
|
||
|
1899 -263.543717 0.999E-04 0.386472 0.111E-02 0.004861 0.930E-05 40974.4520
|
||
|
1900 -263.543717 0.998E-04 0.386473 0.111E-02 0.004861 0.930E-05 40988.2765
|
||
|
1904 -263.543713 0.998E-04 0.386434 0.111E-02 0.004860 0.929E-05 40990.8070
|
||
|
1908 -263.543713 0.996E-04 0.386427 0.111E-02 0.004860 0.927E-05 41006.9895
|
||
|
1911 -263.543708 0.995E-04 0.386372 0.111E-02 0.004860 0.926E-05 41021.8043
|
||
|
1918 -263.543712 0.989E-04 0.386414 0.110E-02 0.004860 0.921E-05 41046.9933
|
||
|
1922 -263.543717 0.988E-04 0.386471 0.110E-02 0.004861 0.920E-05 41061.2653
|
||
|
1932 -263.543704 0.986E-04 0.386341 0.110E-02 0.004859 0.918E-05 41106.6060
|
||
|
1937 -263.543699 0.984E-04 0.386291 0.110E-02 0.004859 0.917E-05 41127.4675
|
||
|
1940 -263.543698 0.983E-04 0.386271 0.109E-02 0.004859 0.916E-05 41131.9751
|
||
|
1944 -263.543689 0.982E-04 0.386184 0.109E-02 0.004858 0.915E-05 41142.9683
|
||
|
1947 -263.543691 0.983E-04 0.386202 0.109E-02 0.004858 0.915E-05 41155.6580
|
||
|
1948 -263.543691 0.982E-04 0.386195 0.109E-02 0.004858 0.915E-05 41159.5026
|
||
|
1953 -263.543692 0.981E-04 0.386217 0.109E-02 0.004858 0.914E-05 41178.6276
|
||
|
1958 -263.543685 0.980E-04 0.386136 0.109E-02 0.004858 0.913E-05 41198.6512
|
||
|
1965 -263.543681 0.978E-04 0.386090 0.109E-02 0.004857 0.911E-05 41215.3098
|
||
|
1969 -263.543681 0.976E-04 0.386102 0.109E-02 0.004857 0.909E-05 41231.7695
|
||
|
1981 -263.543686 0.975E-04 0.386127 0.108E-02 0.004858 0.909E-05 41292.9523
|
||
|
1987 -263.543685 0.973E-04 0.386109 0.108E-02 0.004858 0.907E-05 41316.5455
|
||
|
1995 -263.543689 0.971E-04 0.386140 0.108E-02 0.004858 0.905E-05 41325.2496
|
||
|
1996 -263.543689 0.971E-04 0.386136 0.108E-02 0.004858 0.905E-05 41328.5829
|
||
|
2002 -263.543684 0.969E-04 0.386097 0.108E-02 0.004858 0.904E-05 41351.4006
|
||
|
2008 -263.543684 0.968E-04 0.386098 0.108E-02 0.004858 0.902E-05 41380.9908
|
||
|
2013 -263.543687 0.966E-04 0.386113 0.107E-02 0.004858 0.900E-05 41405.9701
|
||
|
2033 -263.543681 0.960E-04 0.386073 0.107E-02 0.004857 0.895E-05 41459.6572
|
||
|
2035 -263.543684 0.960E-04 0.386118 0.107E-02 0.004858 0.894E-05 41464.6063
|
||
|
2040 -263.543681 0.958E-04 0.386079 0.107E-02 0.004857 0.893E-05 41480.6695
|
||
|
2042 -263.543680 0.957E-04 0.386072 0.106E-02 0.004857 0.892E-05 41486.3423
|
||
|
2044 -263.543678 0.956E-04 0.386043 0.106E-02 0.004857 0.891E-05 41493.7955
|
||
|
2045 -263.543678 0.956E-04 0.386044 0.106E-02 0.004857 0.891E-05 41500.6846
|
||
|
2051 -263.543677 0.955E-04 0.386027 0.106E-02 0.004857 0.890E-05 41520.7281
|
||
|
2058 -263.543684 0.953E-04 0.386097 0.106E-02 0.004858 0.889E-05 41552.4296
|
||
|
2063 -263.543686 0.953E-04 0.386122 0.106E-02 0.004858 0.889E-05 41569.0213
|
||
|
2064 -263.543688 0.953E-04 0.386144 0.106E-02 0.004858 0.888E-05 41577.2518
|
||
|
2081 -263.543698 0.950E-04 0.386264 0.106E-02 0.004859 0.886E-05 41632.6069
|
||
|
2082 -263.543699 0.950E-04 0.386265 0.106E-02 0.004859 0.886E-05 41633.8060
|
||
|
2087 -263.543697 0.948E-04 0.386250 0.105E-02 0.004859 0.884E-05 41656.1104
|
||
|
2089 -263.543693 0.948E-04 0.386202 0.105E-02 0.004859 0.883E-05 41657.9850
|
||
|
2091 -263.543694 0.947E-04 0.386206 0.105E-02 0.004859 0.883E-05 41664.3989
|
||
|
2093 -263.543694 0.946E-04 0.386213 0.105E-02 0.004859 0.882E-05 41668.7736
|
||
|
2099 -263.543697 0.946E-04 0.386243 0.105E-02 0.004859 0.882E-05 41691.4928
|
||
|
2108 -263.543698 0.944E-04 0.386250 0.105E-02 0.004859 0.880E-05 41733.1218
|
||
|
2113 -263.543701 0.943E-04 0.386275 0.105E-02 0.004859 0.879E-05 41746.0466
|
||
|
2115 -263.543699 0.942E-04 0.386251 0.105E-02 0.004859 0.878E-05 41755.8502
|
||
|
2130 -263.543702 0.936E-04 0.386263 0.104E-02 0.004860 0.873E-05 41814.0508
|
||
|
2137 -263.543703 0.935E-04 0.386270 0.104E-02 0.004860 0.872E-05 41851.0478
|
||
|
2149 -263.543702 0.934E-04 0.386251 0.104E-02 0.004860 0.870E-05 41862.7380
|
||
|
2157 -263.543702 0.932E-04 0.386260 0.104E-02 0.004860 0.868E-05 41889.9984
|
||
|
2160 -263.543704 0.930E-04 0.386274 0.103E-02 0.004860 0.867E-05 41902.6496
|
||
|
2164 -263.543701 0.929E-04 0.386244 0.103E-02 0.004860 0.866E-05 41914.4507
|
||
|
2167 -263.543698 0.930E-04 0.386208 0.103E-02 0.004859 0.866E-05 41925.3016
|
||
|
2182 -263.543696 0.926E-04 0.386186 0.103E-02 0.004859 0.863E-05 41969.4602
|
||
|
2184 -263.543692 0.925E-04 0.386139 0.103E-02 0.004859 0.863E-05 41999.9890
|
||
|
2190 -263.543692 0.923E-04 0.386130 0.103E-02 0.004859 0.861E-05 42020.0240
|
||
|
2201 -263.543688 0.920E-04 0.386086 0.102E-02 0.004859 0.858E-05 42034.2950
|
||
|
2209 -263.543682 0.919E-04 0.386017 0.102E-02 0.004858 0.857E-05 42057.4768
|
||
|
2213 -263.543680 0.918E-04 0.385993 0.102E-02 0.004858 0.855E-05 42074.8168
|
||
|
2217 -263.543677 0.917E-04 0.385961 0.102E-02 0.004858 0.855E-05 42079.4309
|
||
|
2221 -263.543680 0.916E-04 0.386003 0.102E-02 0.004858 0.854E-05 42093.3341
|
||
|
2235 -263.543690 0.915E-04 0.386110 0.102E-02 0.004859 0.852E-05 42138.4864
|
||
|
2243 -263.543688 0.912E-04 0.386068 0.101E-02 0.004859 0.850E-05 42163.3009
|
||
|
2245 -263.543685 0.912E-04 0.386049 0.101E-02 0.004858 0.850E-05 42166.4428
|
||
|
2249 -263.543683 0.910E-04 0.386029 0.101E-02 0.004858 0.848E-05 42181.7730
|
||
|
2251 -263.543681 0.910E-04 0.386012 0.101E-02 0.004858 0.848E-05 42191.4016
|
||
|
2256 -263.543673 0.909E-04 0.385913 0.101E-02 0.004857 0.847E-05 42202.8854
|
||
|
2262 -263.543669 0.907E-04 0.385872 0.101E-02 0.004857 0.846E-05 42241.1259
|
||
|
2269 -263.543672 0.907E-04 0.385923 0.101E-02 0.004857 0.845E-05 42251.3924
|
||
|
2273 -263.543681 0.908E-04 0.386021 0.101E-02 0.004858 0.845E-05 42260.0065
|
||
|
2288 -263.543678 0.904E-04 0.385977 0.101E-02 0.004858 0.842E-05 42309.1916
|
||
|
2296 -263.543681 0.902E-04 0.386010 0.100E-02 0.004858 0.840E-05 42332.2586
|
||
|
2297 -263.543680 0.902E-04 0.385998 0.100E-02 0.004858 0.840E-05 42337.3716
|
||
|
2302 -263.543674 0.901E-04 0.385943 0.100E-02 0.004857 0.839E-05 42352.0425
|
||
|
2305 -263.543675 0.899E-04 0.385945 0.100E-02 0.004857 0.838E-05 42361.3597
|
||
|
2308 -263.543676 0.898E-04 0.385958 0.999E-03 0.004858 0.837E-05 42371.1629
|
||
|
2321 -263.543679 0.896E-04 0.385988 0.997E-03 0.004858 0.835E-05 42412.5666
|
||
|
2324 -263.543682 0.895E-04 0.386028 0.996E-03 0.004858 0.834E-05 42423.8110
|
||
|
2327 -263.543681 0.894E-04 0.386026 0.995E-03 0.004858 0.833E-05 42431.5220
|
||
|
2342 -263.543680 0.892E-04 0.386001 0.992E-03 0.004858 0.830E-05 42475.2935
|
||
|
2350 -263.543689 0.891E-04 0.386085 0.992E-03 0.004859 0.831E-05 42497.5531
|
||
|
2352 -263.543690 0.891E-04 0.386093 0.991E-03 0.004859 0.830E-05 42504.1182
|
||
|
2357 -263.543688 0.890E-04 0.386065 0.990E-03 0.004859 0.829E-05 42515.5161
|
||
|
2359 -263.543686 0.890E-04 0.386037 0.990E-03 0.004859 0.829E-05 42525.2793
|
||
|
2363 -263.543696 0.889E-04 0.386136 0.989E-03 0.004860 0.828E-05 42531.9344
|
||
|
2394 -263.543702 0.883E-04 0.386199 0.983E-03 0.004860 0.822E-05 42572.0800
|
||
|
2403 -263.543707 0.880E-04 0.386249 0.980E-03 0.004861 0.820E-05 42593.4318
|
||
|
2409 -263.543704 0.878E-04 0.386238 0.978E-03 0.004861 0.818E-05 42605.3023
|
||
|
2444 -263.543702 0.869E-04 0.386222 0.968E-03 0.004860 0.810E-05 42649.6690
|
||
|
2460 -263.543694 0.866E-04 0.386123 0.964E-03 0.004859 0.807E-05 42660.5565
|
||
|
2475 -263.543685 0.864E-04 0.386020 0.961E-03 0.004859 0.805E-05 42697.9914
|
||
|
2483 -263.543690 0.863E-04 0.386082 0.959E-03 0.004859 0.804E-05 42702.4925
|
||
|
2489 -263.543689 0.862E-04 0.386073 0.958E-03 0.004859 0.803E-05 42709.7670
|
||
|
2521 -263.543701 0.857E-04 0.386200 0.952E-03 0.004860 0.799E-05 42740.2888
|
||
|
2539 -263.543703 0.852E-04 0.386233 0.947E-03 0.004860 0.795E-05 42775.8144
|
||
|
2583 -263.543714 0.848E-04 0.386342 0.941E-03 0.004861 0.791E-05 42810.1676
|
||
|
2584 -263.543714 0.847E-04 0.386333 0.941E-03 0.004861 0.791E-05 42902.4428
|
||
|
2648 -263.543727 0.826E-04 0.386516 0.918E-03 0.004862 0.771E-05 42903.4898
|
||
|
2686 -263.543731 0.820E-04 0.386552 0.911E-03 0.004863 0.765E-05 42912.2517
|
||
|
2693 -263.543733 0.819E-04 0.386580 0.910E-03 0.004863 0.764E-05 42914.1977
|
||
|
2713 -263.543733 0.816E-04 0.386578 0.907E-03 0.004863 0.762E-05 42915.4727
|
||
|
========== ======================= ===================== ===================== ===========
|
||
|
Overlap of perturbed states:
|
||
|
4.863027044724941E-003
|
||
|
-------
|
||
|
|
||
|
.. >>>>> [ RES MEM : 33.666470 GB ] [ VIRT MEM : 49.575207 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 230292.413692 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 41942928
|
||
|
* Number of comb teeth 100
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 33.666470 GB ] [ VIRT MEM : 49.575207 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 230293.371299 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 41942928
|
||
|
* pt2_n_tasks_max 870
|
||
|
Using 1/c_max^2 weight in selection
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.9516406601278127
|
||
|
|
||
|
Summary at N_det = 41943040
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -263.50127877
|
||
|
# PT2 -0.04245482 0.00008158
|
||
|
# rPT2 -0.04224936 0.00008118
|
||
|
#
|
||
|
# E+PT2 -263.54373360 0.00008158
|
||
|
# E+rPT2 -263.54352814 0.00008118
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 41943040
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.132846603060979E-003
|
||
|
E = -263.501278771550
|
||
|
Variance = 0.386583744635766 +/- 9.063052189499509E-004
|
||
|
PT norm = 6.973540739627855E-002 +/- 5.458860431257673E-005
|
||
|
PT2 = -4.245482383260520E-002 +/- 8.157753329680123E-005
|
||
|
rPT2 = -4.224936403269179E-002 +/- 8.118273943934284E-005
|
||
|
E+PT2 = -263.543733595382 +/- 8.157753329680123E-005
|
||
|
E+rPT2 = -263.543528135582 +/- 8.118273943934284E-005
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 208.270293273480
|
||
|
Ven = -1030.59822505561
|
||
|
Vee = 295.498741368380
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 263.327911642201
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0487 -263.57942125
|
||
|
-0.0561 -263.57604701
|
||
|
-0.0634 -263.57627668
|
||
|
-0.0708 -263.57670745
|
||
|
-0.0790 -263.57598434
|
||
|
-0.0870 -263.57580765
|
||
|
-0.0955 -263.57590531
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 3198774
|
||
|
* Number of unique beta determinants 3198930
|
||
|
|
||
|
.. >>>>> [ RES MEM : 47.154362 GB ] [ VIRT MEM : 69.364338 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 235094.976632 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) 134.2911160998046
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|