3112 lines
170 KiB
Plaintext
3112 lines
170 KiB
Plaintext
![]() |
Date: 01/03/2021 09:10:18
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.1.108:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001393 s ] [ CPU TIME: 0.171864 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002780 s ] [ CPU TIME: 0.236310 s ] <<<<< ..
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* N_int 5
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012991 s ] [ CPU TIME: 0.713788 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014296 s ] [ CPU TIME: 0.774257 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034468 s ] [ CPU TIME: 1.725304 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042569 s ] [ CPU TIME: 2.149174 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048459 s ] [ CPU TIME: 2.383290 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034737 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054524 s ] [ CPU TIME: 2.626809 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058292 s ] [ CPU TIME: 2.818026 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059156 s ] [ CPU TIME: 2.863570 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210089 s ] [ CPU TIME: 9.777127 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212778 s ] [ CPU TIME: 9.925048 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036697 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215660 s ] [ CPU TIME: 10.084050 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036701 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217922 s ] [ CPU TIME: 10.209125 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 7401.05234909058 MB
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Number of AO integrals : 625474990
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cpu time : 7897.23094400000 s
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wall time : 125.355879783630 s ( x 62.9984884445066 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 6.371803 GB ] [ VIRT MEM : 12.855770 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 125.580510 s ] [ CPU TIME: 7902.725740 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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17.81250 % in 64.6585760116577 s 7517.10440063477 MB
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39.68750 % in 95.8301401138306 s 7619.97671508789 MB
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55.31250 % in 154.872390985489 s 7524.29933929443 MB
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85.93750 % in 187.625587940216 s 7576.14719772339 MB
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Molecular integrals provided:
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Size of MO map 7478.00625228882 MB
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Number of MO integrals: 390669629
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cpu time : 14352.6139790000 s
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wall time : 218.193236827850 s ( x 65.7793714766874 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.678043 s ] [ CPU TIME: 22257.562635 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.710511 s ] [ CPU TIME: 22259.861540 s ] <<<<< ..
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* Number of determinants 5241
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* Dimension of the psi arrays 100000
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Read psi_coef 5241 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.735664 s ] [ CPU TIME: 22260.979088 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.736309 s ] [ CPU TIME: 22261.024890 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 15.775112 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.852978 s ] [ CPU TIME: 22265.796011 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.894971 s ] [ CPU TIME: 22268.716863 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.895612 s ] [ CPU TIME: 22268.762935 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.775440 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.897669 s ] [ CPU TIME: 22268.908083 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.899921 s ] [ CPU TIME: 22269.066958 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.900542 s ] [ CPU TIME: 22269.111584 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.901830 s ] [ CPU TIME: 22269.201060 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.902487 s ] [ CPU TIME: 22269.248752 s ] <<<<< ..
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* Number of unique alpha determinants 2621
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* Number of unique beta determinants 2621
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.926465 s ] [ CPU TIME: 22270.921010 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.927934 s ] [ CPU TIME: 22271.024895 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.961059 s ] [ CPU TIME: 22273.327779 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.961676 s ] [ CPU TIME: 22273.371840 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.973985 s ] [ CPU TIME: 22274.241506 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 343.975443 s ] [ CPU TIME: 22274.343930 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.394265 s ] [ CPU TIME: 24506.860809 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.394886 s ] [ CPU TIME: 24506.905840 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.395742 s ] [ CPU TIME: 24506.967054 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.396607 s ] [ CPU TIME: 24507.028192 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.396899 s ] [ CPU TIME: 24507.049133 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.397531 s ] [ CPU TIME: 24507.094725 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.408234 s ] [ CPU TIME: 24507.860885 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.408882 s ] [ CPU TIME: 24507.907346 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.410975 s ] [ CPU TIME: 24508.053285 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.412022 s ] [ CPU TIME: 24508.127526 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.413337 s ] [ CPU TIME: 24508.220847 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.414174 s ] [ CPU TIME: 24508.280858 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.415150 s ] [ CPU TIME: 24508.350379 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.415742 s ] [ CPU TIME: 24508.393090 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.971992 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 375.416000 s ] [ CPU TIME: 24508.411094 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 5241
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.1903770118951797E-01
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.6597218772 0.000000 0.273E-10 -153.6394590448 0.000000 0.205E-10
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2 -153.6597218772 0.000000 0.267E-11 -153.6394590448 0.000000 0.421E-11
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====== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 376.249965 s ] [ CPU TIME: 24568.302913 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 376.251116 s ] [ CPU TIME: 24568.385122 s ] <<<<< ..
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* Energy of state 1 -153.6597218772230
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* S^2 of state 1 0.3368151366646074E-11
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* Energy of state 2 -153.6394590447967
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* S^2 of state 2 0.7859179056642328E-11
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* Saved determinants 5241
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.456593 s ] [ CPU TIME: 24596.165935 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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||
|
# Total weight 2.137951 1.000000
|
||
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.457541 s ] [ CPU TIME: 24596.233950 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.460231 s ] [ CPU TIME: 24596.426968 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.461075 s ] [ CPU TIME: 24596.487141 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 692
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.461353 s ] [ CPU TIME: 24596.507554 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 692
|
||
|
* Number of comb teeth 1
|
||
|
* Number of core MOs 4
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.6597218772230
|
||
|
* PT2 Energy denominator -153.6394590447967
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.477493 s ] [ CPU TIME: 24597.663575 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 693
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.477773 s ] [ CPU TIME: 24597.684399 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 693
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 693
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2079358477517962
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
* Number of virtual MOs 0
|
||
|
* Number of active MOs 272
|
||
|
Active MOs:
|
||
|
5 6 7 8 9 10
|
||
|
11 12 13 14 15 16
|
||
|
17 18 19 20 21 22
|
||
|
23 24 25 26 27 28
|
||
|
29 30 31 32 33 34
|
||
|
35 36 37 38 39 40
|
||
|
41 42 43 44 45 46
|
||
|
47 48 49 50 51 52
|
||
|
53 54 55 56 57 58
|
||
|
59 60 61 62 63 64
|
||
|
65 66 67 68 69 70
|
||
|
71 72 73 74 75 76
|
||
|
77 78 79 80 81 82
|
||
|
83 84 85 86 87 88
|
||
|
89 90 91 92 93 94
|
||
|
95 96 97 98 99 100
|
||
|
101 102 103 104 105 106
|
||
|
107 108 109 110 111 112
|
||
|
113 114 115 116 117 118
|
||
|
119 120 121 122 123 124
|
||
|
125 126 127 128 129 130
|
||
|
131 132 133 134 135 136
|
||
|
137 138 139 140 141 142
|
||
|
143 144 145 146 147 148
|
||
|
149 150 151 152 153 154
|
||
|
155 156 157 158 159 160
|
||
|
161 162 163 164 165 166
|
||
|
167 168 169 170 171 172
|
||
|
173 174 175 176 177 178
|
||
|
179 180 181 182 183 184
|
||
|
185 186 187 188 189 190
|
||
|
191 192 193 194 195 196
|
||
|
197 198 199 200 201 202
|
||
|
203 204 205 206 207 208
|
||
|
209 210 211 212 213 214
|
||
|
215 216 217 218 219 220
|
||
|
221 222 223 224 225 226
|
||
|
227 228 229 230 231 232
|
||
|
233 234 235 236 237 238
|
||
|
239 240 241 242 243 244
|
||
|
245 246 247 248 249 250
|
||
|
251 252 253 254 255 256
|
||
|
257 258 259 260 261 262
|
||
|
263 264 265 266 267 268
|
||
|
269 270 271 272 273 274
|
||
|
275 276
|
||
|
* Number of inactive MOs 0
|
||
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.071922 GB ] [ VIRT MEM : 24.665634 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 378.813323 s ] [ CPU TIME: 24620.588930 s ] <<<<< ..
|
||
|
|
||
|
3 -154.2954998373 0.179 2.3238178898 0.2837481523 71.2654
|
||
|
16 -154.4094830773 0.349E-01 2.4532308158 0.3668759807 75.1804
|
||
|
316 -154.4297023730 0.496E-02 2.4780850735 0.3789158355 76.7084
|
||
|
321 -154.4304402874 0.490E-02 2.4789054609 0.3797388534 77.8644
|
||
|
328 -154.4303614138 0.481E-02 2.4789499795 0.3794557585 79.1364
|
||
|
358 -154.4298359447 0.461E-02 2.4781598742 0.3789330061 80.2624
|
||
|
377 -154.4287927966 0.458E-02 2.4768776503 0.3780823080 81.4954
|
||
|
386 -154.4288536998 0.448E-02 2.4770810004 0.3779525762 83.7734
|
||
|
387 -154.4287759959 0.447E-02 2.4770196688 0.3778292034 84.8944
|
||
|
388 -154.4289509290 0.446E-02 2.4772080357 0.3780336131 86.0186
|
||
|
395 -154.4299028934 0.441E-02 2.4782549357 0.3791141521 87.0474
|
||
|
397 -154.4294801915 0.443E-02 2.4776442143 0.3787790644 88.2024
|
||
|
423 -154.4296196195 0.431E-02 2.4775266489 0.3791440180 89.4914
|
||
|
455 -154.4302470612 0.405E-02 2.4785905895 0.3793289679 90.7040
|
||
|
459 -154.4299548220 0.406E-02 2.4781591392 0.3791000472 93.4584
|
||
|
464 -154.4298298330 0.402E-02 2.4781002878 0.3788467479 94.4584
|
||
|
473 -154.4302736190 0.396E-02 2.4786521063 0.3792630465 95.4765
|
||
|
487 -154.4303573076 0.389E-02 2.4787211700 0.3793443619 96.5335
|
||
|
518 -154.4306344550 0.377E-02 2.4790536582 0.3796500461 97.9812
|
||
|
521 -154.4306388912 0.375E-02 2.4790913479 0.3796089802 99.1454
|
||
|
531 -154.4298245481 0.374E-02 2.4780609322 0.3787844588 100.2264
|
||
|
537 -154.4292119839 0.374E-02 2.4774184615 0.3781280003 101.6161
|
||
|
549 -154.4301512431 0.367E-02 2.4784785154 0.3791614198 102.9376
|
||
|
591 -154.4303648790 0.353E-02 2.4786575949 0.3793686291 104.2916
|
||
|
603 -154.4307101781 0.347E-02 2.4791166644 0.3796533077 106.6880
|
||
|
615 -154.4308828675 0.341E-02 2.4794004851 0.3797204820 108.0778
|
||
|
641 -154.4309429157 0.332E-02 2.4795526540 0.3796374395 109.1293
|
||
|
655 -154.4306911229 0.328E-02 2.4792875046 0.3793018497 110.1753
|
||
|
676 -154.4315819440 0.320E-02 2.4803423950 0.3802177397 111.2901
|
||
|
679 -154.4315811616 0.319E-02 2.4803656206 0.3801837213 112.9972
|
||
|
692 -154.4309336399 0.00 2.4802529047 0.3787535390 113.2104
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 491.732965 s ] [ CPU TIME: 32711.927051 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 491.733310 s ] [ CPU TIME: 32711.952360 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 1
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2079016390070319
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 7411
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000 1.000000
|
||
|
# Total weight 2.137951 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 499.728037 s ] [ CPU TIME: 33284.823709 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 692
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 499.728317 s ] [ CPU TIME: 33284.844306 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 692
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.038243 0.9631660
|
||
|
# Total weight 2.219712 0.9631660
|
||
|
* Correlation ratio 0.3495899316672649E-01
|
||
|
|
||
|
Summary at N_det = 5241
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.65972188 -153.63945904
|
||
|
# Excit. (au) 0.00000000 0.02026283
|
||
|
# Excit. (eV) 0.00000000 0.55137997
|
||
|
# PT2 -0.77121176 0.00000000 -0.71834118 **************
|
||
|
# rPT2 -0.55935433 0.00000000 -0.54895574 **************
|
||
|
#
|
||
|
# E+PT2 -154.43093364 0.00000000 -154.35780022 **************
|
||
|
# E+rPT2 -154.21907621 0.00000000 -154.18841479 **************
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.07313342 **************
|
||
|
# Excit. (eV) 0.00000000 0.00000000 1.99006245 **************
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 5241
|
||
|
N_states = 2
|
||
|
N_sop = 2621
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.368151366646074E-012
|
||
|
E = -153.659721877223
|
||
|
Variance = 2.48025290469291
|
||
|
PT norm = 0.615429556527908
|
||
|
PT2 = -0.771211762665453
|
||
|
rPT2 = -0.559354330432313
|
||
|
E+PT2 = -154.430933639888 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.219076207655 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 7.859179056642328E-012
|
||
|
E = -153.639459044797
|
||
|
Variance = 2.42127609653653
|
||
|
PT norm = 0.555481196699622
|
||
|
PT2 = -0.718341176803927
|
||
|
rPT2 = -0.548955743869384
|
||
|
E+PT2 = -154.357800221601 +/- 3.402823466385289E+038
|
||
|
E+rPT2 = -154.188414788666 +/- 2.600434929203016E+038
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 2.026283242636850E-002 0.551379970230271
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 7.313341828789466E-002 1.99006245276659
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 3.066141898929686E-002 0.834340033703090
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 499.732843 s ] [ CPU TIME: 33285.163266 s ] <<<<< ..
|
||
|
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
Ven : Electron-Nucleus potential energy
|
||
|
Vee : Electron-Electron potential energy
|
||
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
T : Electronic kinetic energy
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.303773340297
|
||
|
Vee = 149.756923101498
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.437308754532
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.214675034943
|
||
|
Vee = 149.713987772392
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.411408610710
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.034499 s ] [ CPU TIME: 33302.885999 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.037435 s ] [ CPU TIME: 33303.084938 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.040463 s ] [ CPU TIME: 33303.291870 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.056676 s ] [ CPU TIME: 33304.408470 s ] <<<<< ..
|
||
|
|
||
|
* Number of unique alpha determinants 3981
|
||
|
* Number of unique beta determinants 3981
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.299332 GB ] [ VIRT MEM : 24.854939 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.496511 s ] [ CPU TIME: 33335.981099 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 12656
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3507783263921738E-01
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.6597282077 0.000004 0.166E+00 -153.6394718263 0.000008 0.928E-01
|
||
|
2 -153.7916542306 0.001198 0.905E-02 -153.7370327985 0.000049 0.112E-01
|
||
|
3 -153.8003977113 0.000329 0.343E-03 -153.7433249579 0.000004 0.435E-03
|
||
|
4 -153.8008011826 0.000105 0.189E-04 -153.7437807554 0.000004 0.163E-04
|
||
|
5 -153.8008208342 0.000018 0.216E-05 -153.7437988857 0.000001 0.377E-05
|
||
|
6 -153.8008231610 0.000001 0.247E-06 -153.7437996771 0.000000 0.336E-06
|
||
|
7 -153.8008234714 0.000000 0.178E-07 -153.7437997978 0.000000 0.137E-06
|
||
|
8 -153.8008234859 0.000000 0.710E-09 -153.7437998050 0.000000 0.497E-08
|
||
|
9 -153.8008234866 0.000000 0.331E-10 -153.7437998061 0.000000 0.147E-09
|
||
|
10 -153.8008234866 -0.000000 0.826E-12 -153.7437998063 0.000000 0.807E-11
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.309875 GB ] [ VIRT MEM : 24.868408 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 504.675745 s ] [ CPU TIME: 33636.110714 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.305889 GB ] [ VIRT MEM : 24.862743 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 504.676804 s ] [ CPU TIME: 33636.187181 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8008234865925
|
||
|
* S^2 of state 1 -0.9028604407514340E-11
|
||
|
* Energy of state 2 -153.7437998062580
|
||
|
* S^2 of state 2 0.2761622272460562E-11
|
||
|
* Saved determinants 12656
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.038243 0.9631660
|
||
|
# Total weight 2.237473 0.9631660
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 506.023175 s ] [ CPU TIME: 33675.288646 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8874
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 506.023452 s ] [ CPU TIME: 33675.298745 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8874
|
||
|
* Number of comb teeth 73
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8008234865925
|
||
|
* PT2 Energy denominator -153.7437998062580
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 506.049210 s ] [ CPU TIME: 33676.221539 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 6146
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 506.049472 s ] [ CPU TIME: 33676.231045 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 6146
|
||
|
* Number of comb teeth 51
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 6146
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.3866643138974905
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3455913661 0.369E-03 2.2061198005 0.1750326959 369.5465
|
||
|
103 -154.3458216811 0.353E-04 2.2056848272 0.1751602162 371.8785
|
||
|
104 -154.3458213188 0.349E-04 2.2056921084 0.1751597997 374.5724
|
||
|
105 -154.3458224411 0.346E-04 2.2056938425 0.1751603167 389.6981
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 895.813357 s ] [ CPU TIME: 61594.491071 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2731
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 895.813645 s ] [ CPU TIME: 61594.512737 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2731
|
||
|
* Number of comb teeth 46
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 2731
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.3864953457191587
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3055320277 0.324E-03 2.2076562969 0.1871398344 760.6336
|
||
|
1211 -154.3057732128 0.00 2.2093961908 0.1871592822 760.6816
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 17898
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.038243 0.9631660
|
||
|
# Total weight 2.237473 0.9631660
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1656.578165 s ] [ CPU TIME: 116153.240479 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8874
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1656.578470 s ] [ CPU TIME: 116153.262539 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8874
|
||
|
* Number of comb teeth 73
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9964671 1.003546
|
||
|
# Total weight 2.147444 1.003546
|
||
|
* Correlation ratio 0.2581338239597787
|
||
|
|
||
|
Summary at N_det = 12656
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.80082349 -153.74379981
|
||
|
# Excit. (au) 0.00000000 0.05702368
|
||
|
# Excit. (eV) 0.00000000 1.55169398
|
||
|
# PT2 -0.54498434 0.00002917 -0.56197341 0.00000000
|
||
|
# rPT2 -0.46375488 0.00002482 -0.47337658 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.34580783 0.00002917 -154.30577321 0.00000000
|
||
|
# E+rPT2 -154.26457837 0.00002482 -154.21717639 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00004125 0.04003462 0.00002917
|
||
|
# Excit. (eV) 0.00000000 0.00112240 1.08939785 0.00079366
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 12656
|
||
|
N_states = 2
|
||
|
N_sop = 3924
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -9.028604407514340E-012
|
||
|
E = -153.800823486593
|
||
|
Variance = 2.20563536066684
|
||
|
PT norm = 0.418516452464331
|
||
|
PT2 = -0.544984343301651
|
||
|
rPT2 = -0.463754883241484
|
||
|
E+PT2 = -154.345807829894 +/- 2.916645111387141E-005
|
||
|
E+rPT2 = -154.264578369834 +/- 2.481921599607342E-005
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 2.761622272460562E-012
|
||
|
E = -153.743799806258
|
||
|
Variance = 2.20939619079480
|
||
|
PT norm = 0.432619095997692
|
||
|
PT2 = -0.561973406505741
|
||
|
rPT2 = -0.473376584693811
|
||
|
E+PT2 = -154.305773212764 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.217176390952 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 5.702368033450966E-002 1.55169398352950
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.003461713041978E-002 1.08939784611876
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.740197888216358E-002 1.28987404894546
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.483825951670
|
||
|
Vee = 149.626364305189
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.606818552843
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.184753419984
|
||
|
Vee = 149.475312667416
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.515821339265
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5594 -154.48531029
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.5490 -154.39731956 0.08799074 2.39435083
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 7120
|
||
|
* Number of unique beta determinants 7120
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.692005 GB ] [ VIRT MEM : 25.173382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1657.593321 s ] [ CPU TIME: 116224.244270 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 30557
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.7314296439290047E-01
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.8008266359 0.000002 0.344E-01 -153.7438102592 0.000008 0.328E-01
|
||
|
2 -153.8666842223 0.000009 0.200E-02 -153.8092699824 0.000007 0.105E-02
|
||
|
3 -153.8677818180 0.000002 0.246E-03 -153.8099609122 0.000001 0.142E-03
|
||
|
4 -153.8679244868 0.000000 0.650E-05 -153.8100257582 0.000000 0.323E-05
|
||
|
5 -153.8679331039 0.000000 0.271E-06 -153.8100294220 0.000000 0.165E-06
|
||
|
6 -153.8679334948 0.000000 0.920E-08 -153.8100296248 0.000000 0.104E-07
|
||
|
7 -153.8679335088 0.000000 0.284E-09 -153.8100296377 0.000000 0.723E-09
|
||
|
8 -153.8679335092 0.000000 0.140E-10 -153.8100296386 0.000000 0.339E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.732517 GB ] [ VIRT MEM : 25.211483 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1664.781983 s ] [ CPU TIME: 116735.762169 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.720406 GB ] [ VIRT MEM : 25.190968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1664.783982 s ] [ CPU TIME: 116735.902508 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8679335092009
|
||
|
* S^2 of state 1 0.3674700884937822E-10
|
||
|
* Energy of state 2 -153.8100296385805
|
||
|
* S^2 of state 2 0.3777298450999421E-11
|
||
|
* Saved determinants 30557
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9964671 1.003546
|
||
|
# Total weight 2.134408 1.003546
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1665.797294 s ] [ CPU TIME: 116775.278476 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 26677
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1665.797650 s ] [ CPU TIME: 116775.304251 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 26677
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
* PT2 Energy denominator -153.8679335092009
|
||
|
* PT2 Energy denominator -153.8100296385805
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1665.832714 s ] [ CPU TIME: 116777.805700 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19286
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1665.833042 s ] [ CPU TIME: 116777.829916 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19286
|
||
|
* Number of comb teeth 77
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 19592
|
||
|
* Number of fragmented tasks 306
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8181774661689997
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3337166506 0.641E-03 2.0472443335 0.1330552191 376.3648
|
||
|
19 -154.3340270636 0.253E-03 2.0486949949 0.1331233540 378.2185
|
||
|
20 -154.3339635896 0.217E-03 2.0484828560 0.1331014390 410.3283
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2076.374060 s ] [ CPU TIME: 146227.618908 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 7422
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2076.385994 s ] [ CPU TIME: 146228.464707 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 7422
|
||
|
* Number of comb teeth 72
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 7422
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8175524172931909
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2885090440 0.717E-03 2.0398051893 0.1437470195 1096.2811
|
||
|
2114 -154.2893170734 0.00 2.0445726920 0.1439174382 1096.3389
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 43214
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9964671 1.003546
|
||
|
# Total weight 2.134408 1.003546
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3172.840446 s ] [ CPU TIME: 224765.311912 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 26677
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3172.840797 s ] [ CPU TIME: 224765.336834 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 26677
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9601289 1.041527
|
||
|
# Total weight 2.056573 1.041527
|
||
|
* Correlation ratio 0.3571300285144800
|
||
|
|
||
|
Summary at N_det = 30557
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.86793351 -153.81002964
|
||
|
# Excit. (au) 0.00000000 0.05790387
|
||
|
# Excit. (eV) 0.00000000 1.57564519
|
||
|
# PT2 -0.46601748 0.00017207 -0.47928743 0.00000000
|
||
|
# rPT2 -0.41127702 0.00015186 -0.41898779 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.33395099 0.00017207 -154.28931707 0.00000000
|
||
|
# E+rPT2 -154.27921053 0.00015186 -154.22901742 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00024335 0.04463391 0.00017207
|
||
|
# Excit. (eV) 0.00000000 0.00662190 1.21455109 0.00468239
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 30557
|
||
|
N_states = 2
|
||
|
N_sop = 6415
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.674700884937822E-011
|
||
|
E = -153.867933509201
|
||
|
Variance = 2.04834798960435
|
||
|
PT norm = 0.364827026743272
|
||
|
PT2 = -0.466017476526258
|
||
|
rPT2 = -0.411277015920141
|
||
|
E+PT2 = -154.333950985727 +/- 1.720745950338774E-004
|
||
|
E+rPT2 = -154.279210525121 +/- 1.518619569564839E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 3.777298450999421E-012
|
||
|
E = -153.810029638581
|
||
|
Variance = 2.04457269195548
|
||
|
PT norm = 0.379364518906672
|
||
|
PT2 = -0.479287434839227
|
||
|
rPT2 = -0.418987786033919
|
||
|
E+PT2 = -154.289317073420 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.229017424614 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 5.790387062032210E-002 1.57564519051657
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.463391230735281E-002 1.21455109144874
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.019310050656145E-002 1.36582436654108
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.445528237346
|
||
|
Vee = 149.484598334779
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.643176786322
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.202561726784
|
||
|
Vee = 149.367904343203
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.574808137956
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4638 -154.39388495
|
||
|
-0.5594 -154.45252863
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.4734 -154.32023563 0.07364932 2.00410088
|
||
|
-0.5490 -154.36367929 0.08884935 2.41771481
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 13945
|
||
|
* Number of unique beta determinants 13945
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.288128 GB ] [ VIRT MEM : 25.532303 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3175.596350 s ] [ CPU TIME: 224912.917671 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 73776
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1616059020161629
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.8679341437 0.000000 0.240E-01 -153.8100316834 0.000001 0.322E-01
|
||
|
2 -153.9295420547 0.000005 0.180E-02 -153.8868878777 0.000006 0.182E-02
|
||
|
3 -153.9303301179 0.000002 0.127E-03 -153.8878499578 0.000001 0.156E-03
|
||
|
4 -153.9304632536 0.000000 0.593E-05 -153.8879832523 0.000000 0.841E-05
|
||
|
5 -153.9304721013 0.000000 0.276E-06 -153.8879951113 0.000000 0.403E-06
|
||
|
6 -153.9304725296 0.000000 0.161E-07 -153.8879957585 0.000000 0.153E-07
|
||
|
7 -153.9304725520 0.000000 0.931E-09 -153.8879957801 0.000000 0.571E-09
|
||
|
8 -153.9304725533 0.000000 0.134E-09 -153.8879957809 0.000000 0.326E-10
|
||
|
9 -153.9304725535 0.000000 0.135E-10 -153.8879957809 0.000000 0.153E-11
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.360176 GB ] [ VIRT MEM : 25.620342 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3199.111998 s ] [ CPU TIME: 226160.056094 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.327179 GB ] [ VIRT MEM : 25.570530 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3199.117046 s ] [ CPU TIME: 226160.404183 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.9304725534990
|
||
|
* S^2 of state 1 0.2998098917437398E-10
|
||
|
* Energy of state 2 -153.8879957809043
|
||
|
* S^2 of state 2 0.9347309816203977E-12
|
||
|
* Saved determinants 73776
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9601289 1.041527
|
||
|
# Total weight 2.029324 1.041527
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3201.229935 s ] [ CPU TIME: 226222.096586 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 69556
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3201.230388 s ] [ CPU TIME: 226222.129967 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 69556
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 7
|
||
|
* PT2 Energy denominator -153.9304725534990
|
||
|
* PT2 Energy denominator -153.8879957809043
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3201.299619 s ] [ CPU TIME: 226227.101103 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 49448
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3201.300011 s ] [ CPU TIME: 226227.130079 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 49448
|
||
|
* Number of comb teeth 95
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 59407
|
||
|
* Number of fragmented tasks 8558
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.859938341975212
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3291885694 0.290E-02 1.8718582060 0.1050365086 319.6903
|
||
|
4 -154.3287285531 0.210E-02 1.8691374440 0.1049312169 360.1234
|
||
|
5 -154.3285099269 0.159E-02 1.8683049414 0.1048568872 404.6964
|
||
|
6 -154.3284520141 0.126E-02 1.8678848231 0.1048545587 463.8371
|
||
|
7 -154.3282984474 0.106E-02 1.8672909881 0.1048147869 474.2976
|
||
|
8 -154.3284586578 0.929E-03 1.8679745061 0.1048546711 530.7271
|
||
|
9 -154.3283761553 0.811E-03 1.8676037181 0.1048311332 565.2368
|
||
|
12 -154.3283569187 0.600E-03 1.8676476920 0.1048206385 682.9501
|
||
|
17 -154.3288212181 0.542E-03 1.8704230720 0.1049109483 698.3858
|
||
|
19 -154.3288199619 0.480E-03 1.8704915373 0.1049111768 741.6359
|
||
|
20 -154.3287745844 0.458E-03 1.8703413083 0.1048968967 774.4203
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3976.077032 s ] [ CPU TIME: 281816.330041 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20188
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3976.077364 s ] [ CPU TIME: 281816.354412 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20188
|
||
|
* Number of comb teeth 96
|
||
|
* pt2_n_tasks_max 3
|
||
|
* Number of tasks 21028
|
||
|
* Number of fragmented tasks 420
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.858415099829435
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2792976298 0.667E-03 1.8250855855 0.1051732047 622.8492
|
||
|
35 -154.2798728124 0.149E-03 1.8271735288 0.1052997660 625.1821
|
||
|
36 -154.2798267820 0.152E-03 1.8268701122 0.1052914371 627.0310
|
||
|
37 -154.2798535023 0.150E-03 1.8271449365 0.1052927960 636.4301
|
||
|
39 -154.2797661410 0.155E-03 1.8264271523 0.1052826754 645.5114
|
||
|
40 -154.2797790125 0.152E-03 1.8265057849 0.1052845568 656.9136
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 104335
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9601289 1.041527
|
||
|
# Total weight 2.029324 1.041527
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4653.937249 s ] [ CPU TIME: 330436.513898 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 69556
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4653.937698 s ] [ CPU TIME: 330436.547163 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 69556
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 7
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9564233 1.045562
|
||
|
# Total weight 2.021492 1.045562
|
||
|
* Correlation ratio 0.4466864733350417
|
||
|
|
||
|
Summary at N_det = 73776
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.93047255 -153.88799578
|
||
|
# Excit. (au) 0.00000000 0.04247677
|
||
|
# Excit. (eV) 0.00000000 1.15585231
|
||
|
# PT2 -0.39829013 0.00041170 -0.39178323 0.00015176
|
||
|
# rPT2 -0.36048038 0.00037262 -0.35446368 0.00013730
|
||
|
#
|
||
|
# E+PT2 -154.32876269 0.00041170 -154.27977901 0.00015176
|
||
|
# E+rPT2 -154.29095294 0.00037262 -154.24245946 0.00013730
|
||
|
# Excit. (au) 0.00000000 0.00058224 0.04898367 0.00043878
|
||
|
# Excit. (eV) 0.00000000 0.01584343 1.33291417 0.01193984
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 73776
|
||
|
N_states = 2
|
||
|
N_sop = 12259
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.998098917437398E-011
|
||
|
E = -153.930472553499
|
||
|
Variance = 1.87043424364601
|
||
|
PT norm = 0.323862814805057
|
||
|
PT2 = -0.398290132767896
|
||
|
rPT2 = -0.360480382605692
|
||
|
E+PT2 = -154.328762686267 +/- 4.117024193424603E-004
|
||
|
E+rPT2 = -154.290952936105 +/- 3.726194385306188E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 9.347309816203977E-013
|
||
|
E = -153.887995780904
|
||
|
Variance = 1.82650578490176
|
||
|
PT norm = 0.324475818549494
|
||
|
PT2 = -0.391783231639836
|
||
|
rPT2 = -0.354463680163810
|
||
|
E+PT2 = -154.279779012544 +/- 1.517554648052231E-004
|
||
|
E+rPT2 = -154.242459461068 +/- 1.372999051406046E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 4.247677259473903E-002 1.15585230711809
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.898367372279927E-002 1.33291417461951
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.849347503662216E-002 1.31957518373689
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.319637112352
|
||
|
Vee = 149.284183997567
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.655160954241
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.220773061491
|
||
|
Vee = 149.244045720390
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.638911953152
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4113 -154.37428344
|
||
|
-0.4638 -154.38347685
|
||
|
-0.5594 -154.42734970
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.4190 -154.31630339 0.05798004 1.57771791
|
||
|
-0.4734 -154.31786241 0.06561444 1.78546056
|
||
|
-0.5490 -154.34280624 0.08454346 2.30054573
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 29640
|
||
|
* Number of unique alpha determinants 29640
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.872318 GB ] [ VIRT MEM : 26.629635 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4660.917346 s ] [ CPU TIME: 330936.829027 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 178121
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3716124184429646
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.9304728903 0.000000 0.237E-01 -153.8879968864 0.000001 0.285E-01
|
||
|
2 -154.0006407527 0.000004 0.177E-02 -153.9709683224 0.000003 0.166E-02
|
||
|
3 -154.0015339189 0.000001 0.126E-03 -153.9719053484 0.000000 0.114E-03
|
||
|
4 -154.0016907890 0.000000 0.703E-05 -153.9720313247 0.000000 0.578E-05
|
||
|
5 -154.0017023242 0.000000 0.390E-06 -153.9720408455 0.000000 0.295E-06
|
||
|
6 -154.0017029192 0.000000 0.243E-07 -153.9720413465 0.000000 0.167E-07
|
||
|
7 -154.0017029569 0.000000 0.115E-08 -153.9720413702 0.000000 0.558E-09
|
||
|
8 -154.0017029588 0.000000 0.102E-09 -153.9720413712 0.000000 0.297E-10
|
||
|
9 -154.0017029590 0.000000 0.115E-10 -153.9720413712 0.000000 0.216E-11
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.150337 GB ] [ VIRT MEM : 26.961460 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4720.682600 s ] [ CPU TIME: 335219.356829 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.070782 GB ] [ VIRT MEM : 26.841335 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4720.692930 s ] [ CPU TIME: 335220.099581 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.0017029589559
|
||
|
* S^2 of state 1 0.4714396569425734E-10
|
||
|
* Energy of state 2 -153.9720413712083
|
||
|
* S^2 of state 2 0.4776689737693982E-11
|
||
|
* Saved determinants 178121
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9564233 1.045562
|
||
|
# Total weight 1.999449 1.045562
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4726.222333 s ] [ CPU TIME: 335320.385175 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 173087
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4726.223021 s ] [ CPU TIME: 335320.434438 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 173087
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 18
|
||
|
* PT2 Energy denominator -154.0017029589559
|
||
|
* PT2 Energy denominator -153.9720413712083
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4726.430970 s ] [ CPU TIME: 335335.161011 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 122136
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4726.431534 s ] [ CPU TIME: 335335.201876 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 122136
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 13
|
||
|
* Number of tasks 165404
|
||
|
* Number of fragmented tasks 17569
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 4.375115836858749
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3257111684 0.201E-02 1.6369265160 0.0782160637 759.8283
|
||
|
4 -154.3258885958 0.135E-02 1.6365443057 0.0783083122 831.2624
|
||
|
8 -154.3258536818 0.698E-03 1.6385801628 0.0782143137 869.3273
|
||
|
9 -154.3255269246 0.729E-03 1.6373668141 0.0781259620 978.2444
|
||
|
12 -154.3255151472 0.554E-03 1.6370982572 0.0781188600 1033.0096
|
||
|
13 -154.3253894141 0.525E-03 1.6360340103 0.0781063225 1095.8213
|
||
|
15 -154.3257737994 0.510E-03 1.6380721230 0.0781930653 1211.3223
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5996.419753 s ] [ CPU TIME: 426446.890715 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 51170
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5996.420171 s ] [ CPU TIME: 426446.921300 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 51170
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 6
|
||
|
* Number of tasks 65523
|
||
|
* Number of fragmented tasks 11433
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 4.371338806673885
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2771343568 0.153E-02 1.5590972222 0.0735084821 634.6588
|
||
|
18 -154.2769095930 0.314E-03 1.5587622289 0.0734125954 678.9568
|
||
|
19 -154.2769511464 0.299E-03 1.5591320236 0.0734124789 685.4290
|
||
|
20 -154.2768183738 0.324E-03 1.5583643709 0.0733881709 707.5180
|
||
|
22 -154.2769366067 0.307E-03 1.5592688413 0.0734059859 763.1929
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 251901
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9564233 1.045562
|
||
|
# Total weight 1.999449 1.045562
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6760.415842 s ] [ CPU TIME: 481263.893914 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 173087
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6760.416534 s ] [ CPU TIME: 481263.944961 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 173087
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 18
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.115469 0.8964838
|
||
|
# Total weight 2.331942 0.8964838
|
||
|
* Correlation ratio 0.5465238089495073
|
||
|
|
||
|
Summary at N_det = 178121
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.00170296 -153.97204137
|
||
|
# Excit. (au) 0.00000000 0.02966159
|
||
|
# Excit. (eV) 0.00000000 0.80713323
|
||
|
# PT2 -0.32407055 0.00051965 -0.30494259 0.00028656
|
||
|
# rPT2 -0.30057060 0.00048197 -0.28408891 0.00026696
|
||
|
#
|
||
|
# E+PT2 -154.32577351 0.00051965 -154.27698396 0.00028656
|
||
|
# E+rPT2 -154.30227356 0.00048197 -154.25613028 0.00026696
|
||
|
# Excit. (au) 0.00000000 0.00073490 0.04878955 0.00059343
|
||
|
# Excit. (eV) 0.00000000 0.01999773 1.32763182 0.01614800
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 178121
|
||
|
N_states = 2
|
||
|
N_sop = 25056
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.714396569425734E-011
|
||
|
E = -154.001702958956
|
||
|
Variance = 1.63829920378122
|
||
|
PT norm = 0.279614841615023
|
||
|
PT2 = -0.324070552430454
|
||
|
rPT2 = -0.300570602302350
|
||
|
E+PT2 = -154.325773511386 +/- 5.196548230807048E-004
|
||
|
E+rPT2 = -154.302273561258 +/- 4.819720952467847E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 4.776689737693982E-012
|
||
|
E = -153.972041371208
|
||
|
Variance = 1.55966287627070
|
||
|
PT norm = 0.270934459432258
|
||
|
PT2 = -0.304942589352509
|
||
|
rPT2 = -0.284088906440987
|
||
|
E+PT2 = -154.276983960561 +/- 2.865578917654403E-004
|
||
|
E+rPT2 = -154.256130277649 +/- 2.669614574878962E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 2.966158774754035E-002 0.807133229209282
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.878955082548525E-002 1.32763181946354
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.614328360889886E-002 1.25562319261411
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.275806640266
|
||
|
Vee = 149.110708204411
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.713575869855
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.305425800302
|
||
|
Vee = 149.162280316797
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.721284505251
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3605 -154.35906975
|
||
|
-0.4113 -154.36507188
|
||
|
-0.4638 -154.37272200
|
||
|
-0.5594 -154.40492163
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.3545 -154.31131663 0.04775311 1.29942895
|
||
|
-0.4190 -154.31335041 0.05172147 1.40741345
|
||
|
-0.4734 -154.31494781 0.05777419 1.57211646
|
||
|
-0.5490 -154.33004478 0.07487686 2.03750383
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 65463
|
||
|
* Number of unique alpha determinants 65463
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.203667 GB ] [ VIRT MEM : 29.174786 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6790.866187 s ] [ CPU TIME: 483420.463575 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 430035
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.8691791743040085
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.0017034220 0.000000 0.221E-01 -153.9720417871 0.000000 0.241E-01
|
||
|
2 -154.0781634287 0.000003 0.151E-02 -154.0546988153 0.000002 0.143E-02
|
||
|
3 -154.0790366184 0.000001 0.937E-04 -154.0555872113 0.000000 0.829E-04
|
||
|
4 -154.0791788925 0.000000 0.483E-05 -154.0556980094 0.000000 0.355E-05
|
||
|
5 -154.0791880176 0.000000 0.342E-06 -154.0557048643 0.000000 0.239E-06
|
||
|
6 -154.0791885400 0.000000 0.189E-07 -154.0557052661 0.000000 0.142E-07
|
||
|
7 -154.0791885738 0.000000 0.103E-08 -154.0557052886 0.000000 0.500E-09
|
||
|
8 -154.0791885756 0.000000 0.764E-10 -154.0557052896 0.000000 0.251E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.570740 GB ] [ VIRT MEM : 29.760593 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7031.668084 s ] [ CPU TIME: 500430.584905 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.205460 GB ] [ VIRT MEM : 29.279625 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7031.713182 s ] [ CPU TIME: 500433.824460 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.0791885756422
|
||
|
* S^2 of state 1 0.4659496784919985E-09
|
||
|
* Energy of state 2 -154.0557052896356
|
||
|
* S^2 of state 2 0.9378786381925905E-11
|
||
|
* Saved determinants 430035
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.115469 0.8964838
|
||
|
# Total weight 2.315842 0.8964838
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7042.567754 s ] [ CPU TIME: 500609.851473 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 422827
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7042.569023 s ] [ CPU TIME: 500609.943116 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 422827
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 43
|
||
|
* PT2 Energy denominator -154.0791885756422
|
||
|
* PT2 Energy denominator -154.0557052896356
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7043.054012 s ] [ CPU TIME: 500641.681978 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 301520
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7043.054999 s ] [ CPU TIME: 500641.753366 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 301520
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 31
|
||
|
* Number of tasks 472082
|
||
|
* Number of fragmented tasks 34717
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 10.44750289767981
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3267046844 0.114E-02 1.3549052199 0.0544266842 1075.0455
|
||
|
4 -154.3274357815 0.107E-02 1.3563511359 0.0546298087 1105.9105
|
||
|
5 -154.3271938668 0.957E-03 1.3571564030 0.0545334354 1241.4586
|
||
|
6 -154.3277469083 0.966E-03 1.3591317514 0.0546960019 1468.4644
|
||
|
7 -154.3273533302 0.828E-03 1.3564698591 0.0546358841 1473.6075
|
||
|
9 -154.3274091975 0.629E-03 1.3575892061 0.0546263714 1564.6965
|
||
|
10 -154.3276606825 0.617E-03 1.3586868438 0.0546800574 1635.7585
|
||
|
11 -154.3275614887 0.609E-03 1.3585329446 0.0546578472 1920.4562
|
||
|
12 -154.3278473724 0.627E-03 1.3598148791 0.0547297167 2058.5426
|
||
|
15 -154.3277281777 0.518E-03 1.3599094853 0.0546811638 2588.0635
|
||
|
24 -154.3279337812 0.365E-03 1.3614277068 0.0546938978 2882.7375
|
||
|
25 -154.3278227234 0.341E-03 1.3609338241 0.0546677307 2884.6325
|
||
|
27 -154.3276653968 0.338E-03 1.3597947553 0.0546459405 3031.2942
|
||
|
31 -154.3279413389 0.333E-03 1.3616942494 0.0546933392 3062.0169
|
||
|
33 -154.3279891158 0.315E-03 1.3617902476 0.0547088932 3148.9062
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10194.213937 s ] [ CPU TIME: 726675.837728 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 121911
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 10194.218031 s ] [ CPU TIME: 726676.128201 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 121911
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 13
|
||
|
* Number of tasks 179735
|
||
|
* Number of fragmented tasks 22837
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 10.43793265882879
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2811602385 0.279E-02 1.2653854760 0.0485359374 689.8101
|
||
|
7 -154.2810351223 0.807E-03 1.2685965785 0.0484719159 836.7414
|
||
|
12 -154.2798809494 0.755E-03 1.2604359423 0.0482761403 886.8861
|
||
|
14 -154.2799018880 0.653E-03 1.2590723329 0.0483195996 990.6641
|
||
|
15 -154.2799674548 0.598E-03 1.2602613647 0.0483059919 1020.8032
|
||
|
17 -154.2799280354 0.532E-03 1.2593326818 0.0483238170 1054.0652
|
||
|
18 -154.2803129335 0.635E-03 1.2625857761 0.0483754317 1316.2567
|
||
|
24 -154.2802536892 0.557E-03 1.2634849475 0.0483229513 1423.6004
|
||
|
27 -154.2802505803 0.499E-03 1.2630723489 0.0483211130 1498.6792
|
||
|
28 -154.2803389606 0.489E-03 1.2634810018 0.0483424281 1626.2511
|
||
|
31 -154.2803783855 0.452E-03 1.2637455837 0.0483553545 1638.7445
|
||
|
33 -154.2802860515 0.440E-03 1.2627942359 0.0483524352 1827.7161
|
||
|
39 -154.2801468798 0.319E-03 1.2620879069 0.0483103028 1839.2264
|
||
|
40 -154.2801645547 0.311E-03 1.2622795115 0.0483135953 1882.4063
|
||
|
41 -154.2801594676 0.304E-03 1.2621447112 0.0483145816 1896.0415
|
||
|
42 -154.2801450113 0.297E-03 1.2619605717 0.0483155010 1987.4738
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 608161
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.115469 0.8964838
|
||
|
# Total weight 2.315842 0.8964838
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12183.753960 s ] [ CPU TIME: 869367.021702 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 422827
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12183.755287 s ] [ CPU TIME: 869367.117654 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 422827
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 43
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.405229 0.7116280
|
||
|
# Total weight 2.917417 0.7116280
|
||
|
* Correlation ratio 0.6508489842408406
|
||
|
|
||
|
Summary at N_det = 430035
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.07918858 -154.05570529
|
||
|
# Excit. (au) 0.00000000 0.02348329
|
||
|
# Excit. (eV) 0.00000000 0.63901301
|
||
|
# PT2 -0.24880054 0.00031484 -0.22443972 0.00029660
|
||
|
# rPT2 -0.23589499 0.00029851 -0.21409559 0.00028293
|
||
|
#
|
||
|
# E+PT2 -154.32798912 0.00031484 -154.28014501 0.00029660
|
||
|
# E+rPT2 -154.31508356 0.00029851 -154.26980088 0.00028293
|
||
|
# Excit. (au) 0.00000000 0.00044525 0.04784410 0.00043255
|
||
|
# Excit. (eV) 0.00000000 0.01211597 1.30190490 0.01177019
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 430035
|
||
|
N_states = 2
|
||
|
N_sop = 54033
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.659496784919985E-010
|
||
|
E = -154.079188575642
|
||
|
Variance = 1.36179024756592
|
||
|
PT norm = 0.233899322872563
|
||
|
PT2 = -0.248800540142645
|
||
|
rPT2 = -0.235894986509773
|
||
|
E+PT2 = -154.327989115785 +/- 3.148418958473846E-004
|
||
|
E+rPT2 = -154.315083562152 +/- 2.985107055276052E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 9.378786381925905E-012
|
||
|
E = -154.055705289636
|
||
|
Variance = 1.26196057167977
|
||
|
PT norm = 0.219807872905178
|
||
|
PT2 = -0.224439721636355
|
||
|
rPT2 = -0.214095586132386
|
||
|
E+PT2 = -154.280145011272 +/- 2.965989003009324E-004
|
||
|
E+rPT2 = -154.269800875768 +/- 2.829290418967589E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 2.348328600658078E-002 0.639013009966347
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.784410451287091E-002 1.30190490484792
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.528268638398458E-002 1.23220514017856
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.275797610037
|
||
|
Vee = 148.974396626398
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.772392800952
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.434539233006
|
||
|
Vee = 149.116500468592
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.812513867733
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3006 -154.36180619
|
||
|
-0.3605 -154.36069640
|
||
|
-0.4113 -154.36312916
|
||
|
-0.4638 -154.36776250
|
||
|
-0.5594 -154.38961836
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.2841 -154.31161650 0.05018969 1.36573154
|
||
|
-0.3545 -154.31149072 0.04920568 1.33895515
|
||
|
-0.4190 -154.31245467 0.05067449 1.37892365
|
||
|
-0.4734 -154.31352614 0.05423636 1.47584711
|
||
|
-0.5490 -154.32294069 0.06667767 1.81439259
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 150477
|
||
|
* Number of unique alpha determinants 150477
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.060238 GB ] [ VIRT MEM : 32.280487 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12341.516966 s ] [ CPU TIME: 880399.159973 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1038197
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 2.063685394823551
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.0791887441 0.000000 0.192E-01 -154.0557056761 0.000000 0.161E-01
|
||
|
2 -154.1560746703 0.000003 0.108E-02 -154.1196997136 0.000001 0.767E-03
|
||
|
3 -154.1568503288 0.000001 0.709E-04 -154.1202457267 0.000000 0.516E-04
|
||
|
4 -154.1569635880 0.000000 0.424E-05 -154.1203170585 0.000000 0.172E-05
|
||
|
5 -154.1569715245 0.000000 0.438E-06 -154.1203206399 0.000000 0.156E-06
|
||
|
6 -154.1569722710 0.000000 0.233E-07 -154.1203209001 0.000000 0.106E-07
|
||
|
7 -154.1569723178 0.000000 0.120E-08 -154.1203209180 0.000000 0.403E-09
|
||
|
8 -154.1569723201 0.000000 0.651E-10 -154.1203209189 0.000000 0.201E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.026623 GB ] [ VIRT MEM : 33.548740 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13581.872686 s ] [ CPU TIME: 966907.811077 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.144894 GB ] [ VIRT MEM : 32.387596 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13581.980190 s ] [ CPU TIME: 966914.623439 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1569723201095
|
||
|
* S^2 of state 1 0.2161499952208044E-09
|
||
|
* Energy of state 2 -154.1203209188576
|
||
|
* S^2 of state 2 0.2118353768977596E-10
|
||
|
* Saved determinants 1038197
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.405229 0.7116280
|
||
|
# Total weight 2.911432 0.7116280
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13607.677075 s ] [ CPU TIME: 967278.539487 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1025538
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13607.679620 s ] [ CPU TIME: 967278.722873 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1025538
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 103
|
||
|
* PT2 Energy denominator -154.1569723201095
|
||
|
* PT2 Energy denominator -154.1203209188576
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13608.853688 s ] [ CPU TIME: 967334.583076 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 780045
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13608.855777 s ] [ CPU TIME: 967334.733791 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 780045
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 79
|
||
|
* Number of tasks 1345459
|
||
|
* Number of fragmented tasks 63419
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 25.10967027824372
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3335982284 0.117E-02 1.0508018730 0.0353528706 2247.6341
|
||
|
4 -154.3324590602 0.151E-02 1.0483506853 0.0350319787 2501.2551
|
||
|
5 -154.3326158839 0.116E-02 1.0475537273 0.0350728522 2617.9351
|
||
|
6 -154.3327828608 0.961E-03 1.0461831274 0.0351649064 2977.4210
|
||
|
8 -154.3328598216 0.735E-03 1.0494653344 0.0351053454 3203.9582
|
||
|
9 -154.3327078106 0.664E-03 1.0486429466 0.0350899357 3781.9232
|
||
|
12 -154.3322002945 0.650E-03 1.0439533006 0.0350290548 3806.3562
|
||
|
13 -154.3322679430 0.601E-03 1.0447617435 0.0350239516 3930.8891
|
||
|
14 -154.3325566312 0.608E-03 1.0462977007 0.0350887192 4298.4793
|
||
|
18 -154.3327083839 0.568E-03 1.0462123421 0.0351452019 4545.0082
|
||
|
19 -154.3329447050 0.588E-03 1.0476445753 0.0351905348 4742.1348
|
||
|
20 -154.3331128176 0.592E-03 1.0477944418 0.0352425318 4981.9235
|
||
|
22 -154.3328827306 0.566E-03 1.0461671794 0.0352020253 5482.6452
|
||
|
28 -154.3331291793 0.507E-03 1.0476684562 0.0352428285 5756.0281
|
||
|
29 -154.3331966077 0.494E-03 1.0480872983 0.0352547766 5923.6927
|
||
|
30 -154.3333425362 0.499E-03 1.0487429303 0.0352904925 6171.6912
|
||
|
32 -154.3333321630 0.471E-03 1.0490223192 0.0352788220 6709.9722
|
||
|
36 -154.3332655518 0.458E-03 1.0490639058 0.0352488600 6834.3563
|
||
|
39 -154.3333480961 0.425E-03 1.0492703699 0.0352700150 7261.7630
|
||
|
40 -154.3334787600 0.435E-03 1.0507857251 0.0352843395 7329.2761
|
||
|
43 -154.3334190721 0.403E-03 1.0501824123 0.0352772595 7423.0392
|
||
|
45 -154.3333577325 0.387E-03 1.0493677350 0.0352760714 8406.8861
|
||
|
51 -154.3335409000 0.369E-03 1.0502438046 0.0353178563 8718.2491
|
||
|
58 -154.3332829503 0.334E-03 1.0487411525 0.0352643407 8820.7091
|
||
|
59 -154.3332825557 0.328E-03 1.0485328406 0.0352681948 8825.4480
|
||
|
60 -154.3332895120 0.323E-03 1.0484890792 0.0352713476 9576.7400
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 23191.783159 s ] [ CPU TIME: 1654459.690858 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 247047
|
||
|
|
||
|
.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 23191.784017 s ] [ CPU TIME: 1654459.752327 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 247047
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 25
|
||
|
* Number of tasks 427823
|
||
|
* Number of fragmented tasks 36869
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 25.08124771598726
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2847383823 0.258E-02 0.9975992299 0.0321420874 848.8712
|
||
|
6 -154.2834137546 0.119E-02 0.9902512546 0.0319230886 982.3155
|
||
|
8 -154.2830757586 0.106E-02 0.9888827884 0.0318529098 1025.8241
|
||
|
9 -154.2830782888 0.927E-03 0.9884487750 0.0318662620 1240.2137
|
||
|
11 -154.2835145362 0.811E-03 0.9918920463 0.0319271799 1250.1481
|
||
|
12 -154.2834144190 0.746E-03 0.9921867683 0.0318899125 1353.6731
|
||
|
14 -154.2834866156 0.687E-03 0.9928251133 0.0318987989 1545.2599
|
||
|
15 -154.2834362624 0.641E-03 0.9933577149 0.0318683504 1936.1430
|
||
|
19 -154.2833466678 0.535E-03 0.9925254475 0.0318814821 2014.4825
|
||
|
24 -154.2835422818 0.495E-03 0.9940565416 0.0319319175 2072.2321
|
||
|
27 -154.2837876437 0.495E-03 0.9950205789 0.0319936097 2635.1781
|
||
|
31 -154.2842949833 0.444E-03 0.9985611135 0.0320655795 2684.5155
|
||
|
35 -154.2842905683 0.377E-03 0.9989425529 0.0320502744 2698.6892
|
||
|
36 -154.2843214597 0.368E-03 0.9991730859 0.0320544762 2735.4781
|
||
|
38 -154.2842466949 0.353E-03 0.9984466949 0.0320480753 2775.1452
|
||
|
39 -154.2843277011 0.353E-03 0.9989983625 0.0320612809 2987.0982
|
||
|
41 -154.2844811746 0.356E-03 1.0006451538 0.0320736766 3073.1461
|
||
|
42 -154.2845949325 0.366E-03 1.0016725302 0.0320873542 3428.2891
|
||
|
45 -154.2846419281 0.355E-03 1.0023978012 0.0320842177 3537.7925
|
||
|
49 -154.2846728180 0.336E-03 1.0034420582 0.0320739688 3652.5251
|
||
|
56 -154.2845640639 0.325E-03 1.0021246359 0.0320699162 3660.5372
|
||
|
57 -154.2845280803 0.321E-03 1.0018801384 0.0320648331 3662.3622
|
||
|
58 -154.2844968569 0.304E-03 1.0014204001 0.0320683802 3760.4423
|
||
|
60 -154.2846017942 0.303E-03 1.0020890648 0.0320863911 3843.5861
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 1468232
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.405229 0.7116280
|
||
|
# Total weight 2.911432 0.7116280
|
||
|
|
||
|
.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 27079.958864 s ] [ CPU TIME: 1932941.475177 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1025538
|
||
|
|
||
|
.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 27079.961386 s ] [ CPU TIME: 1932941.658128 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1025538
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 103
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.554301 0.6433759
|
||
|
# Total weight 3.220289 0.6433759
|
||
|
* Correlation ratio 0.7524590016342046
|
||
|
|
||
|
Summary at N_det = 1038197
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.15697232 -154.12032092
|
||
|
# Excit. (au) 0.00000000 0.03665140
|
||
|
# Excit. (eV) 0.00000000 0.99733582
|
||
|
# PT2 -0.17624958 0.00030295 -0.16428088 0.00030304
|
||
|
# rPT2 -0.17024948 0.00029264 -0.15917357 0.00029362
|
||
|
#
|
||
|
# E+PT2 -154.33322190 0.00030295 -154.28460179 0.00030304
|
||
|
# E+rPT2 -154.32722180 0.00029264 -154.27949449 0.00029362
|
||
|
# Excit. (au) 0.00000000 0.00042844 0.04862010 0.00042850
|
||
|
# Excit. (eV) 0.00000000 0.01165844 1.32302089 0.01166020
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 1038197
|
||
|
N_states = 2
|
||
|
N_sop = 115330
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.161499952208044E-010
|
||
|
E = -154.156972320110
|
||
|
Variance = 1.04889797289070
|
||
|
PT norm = 0.187731116903237
|
||
|
PT2 = -0.176249576449719
|
||
|
rPT2 = -0.170249478792424
|
||
|
E+PT2 = -154.333221896559 +/- 3.029525342605477E-004
|
||
|
E+rPT2 = -154.327221798902 +/- 2.926390638528232E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 2.118353768977596E-011
|
||
|
E = -154.120320918858
|
||
|
Variance = 1.00208906476470
|
||
|
PT norm = 0.179126745840486
|
||
|
PT2 = -0.164280875300540
|
||
|
rPT2 = -0.159173569888238
|
||
|
E+PT2 = -154.284601794158 +/- 3.030439614195758E-004
|
||
|
E+rPT2 = -154.279494488746 +/- 2.936226696137455E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 3.665140125193034E-002 0.997335816926009
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.862010240110901E-002 1.32302089117759
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.772731015611953E-002 1.29872676728090
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.347451055342
|
||
|
Vee = 148.886987637884
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.853671490304
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.551183829917
|
||
|
Vee = 149.093175080665
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.887868223350
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2359 -154.35870192
|
||
|
-0.3006 -154.35995285
|
||
|
-0.3605 -154.35994953
|
||
|
-0.4113 -154.36141585
|
||
|
-0.4638 -154.36441509
|
||
|
-0.5594 -154.37916417
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.2141 -154.30758827 0.05111365 1.39087385
|
||
|
-0.2841 -154.30954068 0.05041217 1.37178545
|
||
|
-0.3545 -154.31015229 0.04979724 1.35505258
|
||
|
-0.4190 -154.31104443 0.05037142 1.37067666
|
||
|
-0.4734 -154.31196147 0.05245362 1.42733617
|
||
|
-0.5490 -154.31845214 0.06071203 1.65205918
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 291953
|
||
|
* Number of unique alpha determinants 291953
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.944633 GB ] [ VIRT MEM : 39.878590 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 27683.318551 s ] [ CPU TIME: 1974555.274309 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 2102336
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 4.120573081076145
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.1134297188 0.002086 0.140E-01 -153.8953076217 0.117310 0.232E+00
|
||
|
2 -154.1868020607 0.001258 0.185E-01 -154.1616732493 0.000028 0.922E-03
|
||
|
3 -154.2039609383 0.000265 0.871E-03 -154.1625148783 0.000004 0.792E-04
|
||
|
4 -154.2052365655 0.000041 0.705E-04 -154.1626060731 0.000000 0.312E-05
|
||
|
5 -154.2053602649 0.000015 0.672E-05 -154.1626109760 0.000000 0.120E-06
|
||
|
6 -154.2053738714 0.000012 0.715E-06 -154.1626112053 0.000000 0.561E-08
|
||
|
7 -154.2053750035 0.000007 0.571E-06 -154.1626112162 0.000000 0.303E-09
|
||
|
8 -154.2053753017 0.000000 0.683E-07 -154.1626112167 0.000000 0.156E-10
|
||
|
9 -154.2053754093 0.000000 0.617E-08 -154.1626112168 0.000000 0.823E-12
|
||
|
10 -154.2053754200 0.000000 0.510E-09 -154.1626112168 0.000000 0.495E-13
|
||
|
11 -154.2053754212 0.000000 0.561E-10 -154.1626112168 0.000000 0.259E-14
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.109169 GB ] [ VIRT MEM : 42.317257 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34272.819095 s ] [ CPU TIME: 2429007.548797 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 35.041756 GB ] [ VIRT MEM : 39.967148 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34273.102117 s ] [ CPU TIME: 2429014.898520 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2053754212286
|
||
|
* S^2 of state 1 0.2405270928272239E-09
|
||
|
* Energy of state 2 -154.1626112167532
|
||
|
* S^2 of state 2 0.3868369087124923E-11
|
||
|
* Saved determinants 2102336
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.554301 0.6433759
|
||
|
# Total weight 3.231163 0.6433759
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34325.123598 s ] [ CPU TIME: 2429692.042992 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2078897
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34325.128686 s ] [ CPU TIME: 2429692.408981 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2078897
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 208
|
||
|
* PT2 Energy denominator -154.2053754212286
|
||
|
* PT2 Energy denominator -154.1626112167532
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34327.728497 s ] [ CPU TIME: 2429792.505687 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1646446
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34327.732268 s ] [ CPU TIME: 2429792.509394 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1646446
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 165
|
||
|
* Number of tasks 2949605
|
||
|
* Number of fragmented tasks 90470
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 50.76649508036673
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3388831415 0.253E-02 0.8434469414 0.0248450727 3236.0577
|
||
|
4 -154.3384975528 0.172E-02 0.8364495525 0.0248758502 3724.3789
|
||
|
5 -154.3378473616 0.149E-02 0.8356573194 0.0246872425 4518.6238
|
||
|
6 -154.3371816834 0.139E-02 0.8291721416 0.0246111760 4581.6894
|
||
|
7 -154.3377219246 0.129E-02 0.8313819181 0.0247570941 5382.9607
|
||
|
8 -154.3378623721 0.111E-02 0.8344538940 0.0247424680 5537.6467
|
||
|
9 -154.3380363675 0.940E-03 0.8366066768 0.0247385843 6768.3766
|
||
|
14 -154.3381703690 0.604E-03 0.8370766128 0.0247817405 7130.7387
|
||
|
17 -154.3385859105 0.550E-03 0.8400530699 0.0248604572 8019.5096
|
||
|
19 -154.3385544493 0.519E-03 0.8406220727 0.0248272644 8668.0377
|
||
|
22 -154.3385377188 0.514E-03 0.8403614492 0.0248294272 9313.2784
|
||
|
23 -154.3384588956 0.498E-03 0.8406225912 0.0247959304 9972.1537
|
||
|
27 -154.3386914254 0.446E-03 0.8416907934 0.0248525623 10154.2638
|
||
|
28 -154.3387470008 0.433E-03 0.8418347352 0.0248670523 11975.6646
|
||
|
33 -154.3389492071 0.396E-03 0.8426086337 0.0249043587 12399.8147
|
||
|
40 -154.3389474239 0.358E-03 0.8415390661 0.0249239804 12550.6807
|
||
|
41 -154.3389306246 0.350E-03 0.8414886352 0.0249199959 12721.4873
|
||
|
42 -154.3388695109 0.347E-03 0.8411940784 0.0249072815 13762.3087
|
||
|
47 -154.3388141156 0.301E-03 0.8412103269 0.0248840656 13867.8117
|
||
|
48 -154.3388358630 0.296E-03 0.8412979816 0.0248901801 14396.3578
|
||
|
52 -154.3387144231 0.292E-03 0.8406947336 0.0248640631 15641.1167
|
||
|
61 -154.3387054776 0.280E-03 0.8407444069 0.0248598640 15699.3727
|
||
|
62 -154.3387114646 0.275E-03 0.8408543070 0.0248603438 16070.7696
|
||
|
63 -154.3387526417 0.274E-03 0.8410693396 0.0248685930 16265.8381
|
||
|
67 -154.3387200770 0.266E-03 0.8410938611 0.0248585673 16442.7907
|
||
|
68 -154.3387066510 0.262E-03 0.8411210413 0.0248533273 16452.8217
|
||
|
69 -154.3386467885 0.265E-03 0.8408326385 0.0248408311 16612.9085
|
||
|
71 -154.3386234837 0.239E-03 0.8408913074 0.0248277504 17250.0649
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 51590.775953 s ] [ CPU TIME: 3667811.352904 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 436179
|
||
|
|
||
|
.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 51590.777236 s ] [ CPU TIME: 3667811.445744 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 436179
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 44
|
||
|
* Number of tasks 764040
|
||
|
* Number of fragmented tasks 50053
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 50.70201867569238
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2854350487 0.120E-02 0.7841152841 0.0225395346 1605.3305
|
||
|
4 -154.2872039515 0.210E-02 0.8005193575 0.0227566103 1796.5124
|
||
|
6 -154.2881682393 0.166E-02 0.8125414112 0.0227742806 1933.9896
|
||
|
11 -154.2881845390 0.106E-02 0.8124438902 0.0227912437 2045.7242
|
||
|
12 -154.2880967767 0.969E-03 0.8113348582 0.0227938802 2350.7717
|
||
|
17 -154.2882416094 0.658E-03 0.8124160387 0.0228208600 2404.3835
|
||
|
18 -154.2882741396 0.621E-03 0.8130003468 0.0228140730 2661.0115
|
||
|
19 -154.2883045927 0.588E-03 0.8129632612 0.0228235189 3443.9483
|
||
|
28 -154.2884855441 0.455E-03 0.8134823058 0.0228673360 3614.1948
|
||
|
29 -154.2883778015 0.452E-03 0.8128694818 0.0228477356 3663.4005
|
||
|
30 -154.2885109834 0.457E-03 0.8136801771 0.0228686603 3713.9055
|
||
|
31 -154.2883547600 0.469E-03 0.8126634778 0.0228405825 3780.2065
|
||
|
32 -154.2883235272 0.466E-03 0.8126285614 0.0228392857 3876.4745
|
||
|
33 -154.2882565757 0.457E-03 0.8119001376 0.0228340149 4209.5905
|
||
|
37 -154.2881260104 0.416E-03 0.8108824703 0.0228264056 4245.9267
|
||
|
38 -154.2880608651 0.410E-03 0.8103102390 0.0228189274 4403.1994
|
||
|
39 -154.2880077033 0.403E-03 0.8099816093 0.0228093677 4522.0486
|
||
|
40 -154.2881347736 0.369E-03 0.8106588656 0.0228350547 4762.1134
|
||
|
42 -154.2882171938 0.358E-03 0.8114417764 0.0228395046 4992.1765
|
||
|
43 -154.2881985365 0.350E-03 0.8115776496 0.0228312797 5021.5955
|
||
|
44 -154.2882443700 0.345E-03 0.8117981342 0.0228408306 5091.9165
|
||
|
47 -154.2882085821 0.327E-03 0.8113796460 0.0228418115 5118.0037
|
||
|
48 -154.2882286883 0.300E-03 0.8116535635 0.0228437567 5260.2805
|
||
|
51 -154.2882286474 0.296E-03 0.8120333649 0.0228355417 5326.0415
|
||
|
52 -154.2881843719 0.294E-03 0.8116565047 0.0228286507 5522.5325
|
||
|
53 -154.2881542292 0.290E-03 0.8111787573 0.0228292114 5702.9155
|
||
|
55 -154.2882308250 0.290E-03 0.8117268423 0.0228388908 5731.1995
|
||
|
56 -154.2882344173 0.285E-03 0.8117240163 0.0228394252 5751.9364
|
||
|
58 -154.2881966110 0.277E-03 0.8116157422 0.0228293325 5949.2126
|
||
|
61 -154.2882818597 0.270E-03 0.8122381989 0.0228438488 5984.9337
|
||
|
63 -154.2882885980 0.268E-03 0.8120559044 0.0228501837 6082.9375
|
||
|
64 -154.2882764468 0.264E-03 0.8122505256 0.0228438951 6113.4919
|
||
|
65 -154.2882118172 0.268E-03 0.8116168859 0.0228362472 6154.4985
|
||
|
67 -154.2882539178 0.262E-03 0.8119758119 0.0228424171 6168.1995
|
||
|
69 -154.2882339443 0.247E-03 0.8118150235 0.0228423780 6232.9123
|
||
|
70 -154.2882328573 0.244E-03 0.8117645913 0.0228419121 6235.8075
|
||
|
71 -154.2882535574 0.241E-03 0.8119198216 0.0228445389 6457.1240
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 2973152
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.554301 0.6433759
|
||
|
# Total weight 3.231163 0.6433759
|
||
|
|
||
|
.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 58058.092943 s ] [ CPU TIME: 4131428.216860 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2078897
|
||
|
|
||
|
.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 58058.110028 s ] [ CPU TIME: 4131429.427374 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2078897
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 208
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.555526 0.6428695
|
||
|
# Total weight 3.233708 0.6428695
|
||
|
* Correlation ratio 0.8132014164722615
|
||
|
|
||
|
Summary at N_det = 2102336
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.20537542 -154.16261122
|
||
|
# Excit. (au) 0.00000000 0.04276420
|
||
|
# Excit. (eV) 0.00000000 1.16367373
|
||
|
# PT2 -0.13322221 0.00023392 -0.12562318 0.00023635
|
||
|
# rPT2 -0.12999532 0.00022826 -0.12281866 0.00023108
|
||
|
#
|
||
|
# E+PT2 -154.33859763 0.00023392 -154.28823439 0.00023635
|
||
|
# E+rPT2 -154.33537074 0.00022826 -154.28542987 0.00023108
|
||
|
# Excit. (au) 0.00000000 0.00033082 0.05036324 0.00033254
|
||
|
# Excit. (eV) 0.00000000 0.00900205 1.37045411 0.00904888
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 2102336
|
||
|
N_states = 2
|
||
|
N_sop = 215569
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.405270928272239E-010
|
||
|
E = -154.205375421229
|
||
|
Variance = 0.840786248855804
|
||
|
PT norm = 0.157553624433959
|
||
|
PT2 = -0.133222211558030
|
||
|
rPT2 = -0.129995318961724
|
||
|
E+PT2 = -154.338597632787 +/- 2.339243812151000E-004
|
||
|
E+rPT2 = -154.335370740190 +/- 2.282582926176314E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 3.868369087124923E-012
|
||
|
E = -154.162611216753
|
||
|
Variance = 0.812065965871974
|
||
|
PT norm = 0.151111293191146
|
||
|
PT2 = -0.125623175713681
|
||
|
rPT2 = -0.122818657970176
|
||
|
E+PT2 = -154.288234392467 +/- 2.363519879582760E-004
|
||
|
E+rPT2 = -154.285429874723 +/- 2.310754668054235E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 4.276420447538953E-002 1.16367373002982
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.036324031973866E-002 1.37045410848192
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 4.994086546693666E-002 1.35896069883101
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.456501021498
|
||
|
Vee = 148.887041057243
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.914264935982
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.637991478674
|
||
|
Vee = 149.085466311555
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.940094343322
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1702 -154.36168663
|
||
|
-0.2359 -154.36001231
|
||
|
-0.3006 -154.36032473
|
||
|
-0.3605 -154.36023585
|
||
|
-0.4113 -154.36114763
|
||
|
-0.4638 -154.36320778
|
||
|
-0.5594 -154.37380027
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1592 -154.30548153 0.05620511 1.52941941
|
||
|
-0.2141 -154.30662631 0.05338600 1.45270752
|
||
|
-0.2841 -154.30822651 0.05209822 1.41766539
|
||
|
-0.3545 -154.30899276 0.05124309 1.39439608
|
||
|
-0.4190 -154.30983455 0.05131308 1.39630063
|
||
|
-0.4734 -154.31065568 0.05255211 1.43001626
|
||
|
-0.5490 -154.31553704 0.05826323 1.58542396
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 616293
|
||
|
* Number of unique alpha determinants 616293
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.068844 GB ] [ VIRT MEM : 39.403347 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 60767.139016 s ] [ CPU TIME: 4315594.297600 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 5075544
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 9.543770782649517
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2053754592 0.000000 0.641E-02 -154.1624840885 0.000334 0.590E-02
|
||
|
2 -154.2342126369 0.000001 0.553E-03 -154.1900696225 0.000010 0.149E-03
|
||
|
3 -154.2348027102 0.000001 0.640E-04 -154.1902751329 0.000001 0.241E-04
|
||
|
4 -154.2350354157 0.000001 0.397E-04 -154.1903003184 0.000000 0.261E-05
|
||
|
5 -154.2350859146 0.000001 0.107E-05 -154.1903045532 0.000000 0.387E-06
|
||
|
6 -154.2350886796 0.000000 0.102E-06 -154.1903051895 0.000000 0.199E-07
|
||
|
7 -154.2350889006 0.000000 0.736E-08 -154.1903052334 0.000000 0.101E-08
|
||
|
8 -154.2350889183 0.000000 0.884E-09 -154.1903052356 0.000000 0.465E-10
|
||
|
9 -154.2350889202 0.000000 0.117E-09 -154.1903052357 0.000000 0.254E-11
|
||
|
10 -154.2350889205 0.000000 0.141E-10 -154.1903052357 0.000000 0.166E-12
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 38.515236 GB ] [ VIRT MEM : 44.751251 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 87958.996061 s ] [ CPU TIME: 6165526.107338 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 33.599274 GB ] [ VIRT MEM : 38.927017 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 87959.572635 s ] [ CPU TIME: 6165532.640349 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2350889205177
|
||
|
* S^2 of state 1 0.8002553071623889E-10
|
||
|
* Energy of state 2 -154.1903052356662
|
||
|
* S^2 of state 2 0.9818471359122583E-11
|
||
|
* Saved determinants 5075544
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.555526 0.6428695
|
||
|
# Total weight 3.288428 0.6428695
|
||
|
|
||
|
.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 88091.136122 s ] [ CPU TIME: 6167123.153762 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5013345
|
||
|
|
||
|
.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 88091.147277 s ] [ CPU TIME: 6167123.944476 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5013345
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.2350889205177
|
||
|
* PT2 Energy denominator -154.1903052356662
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 88097.532186 s ] [ CPU TIME: 6167338.847387 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 4194142
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 88097.541115 s ] [ CPU TIME: 6167338.856241 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 4194142
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 7072104
|
||
|
* Number of fragmented tasks 114424
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 122.4572101546079
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3453121483 0.393E-03 0.7265716688 0.0193338907 8887.7854
|
||
|
6 -154.3445809606 0.958E-03 0.7211429636 0.0191843112 10500.7323
|
||
|
8 -154.3451971985 0.106E-02 0.7242759567 0.0193240395 11741.1058
|
||
|
9 -154.3452647428 0.929E-03 0.7246912058 0.0193238902 12725.1901
|
||
|
12 -154.3453335887 0.684E-03 0.7247797377 0.0193427860 12939.7639
|
||
|
13 -154.3453685131 0.629E-03 0.7246652795 0.0193509648 13161.3772
|
||
|
14 -154.3452478467 0.594E-03 0.7241938777 0.0193361904 14490.6482
|
||
|
15 -154.3453868178 0.531E-03 0.7246774201 0.0193698599 14553.1683
|
||
|
18 -154.3456158316 0.474E-03 0.7271231524 0.0193888491 16515.6293
|
||
|
20 -154.3457034498 0.442E-03 0.7271061218 0.0194203633 16529.7052
|
||
|
21 -154.3457557448 0.424E-03 0.7279364226 0.0194184678 16657.6455
|
||
|
22 -154.3458440079 0.414E-03 0.7295754483 0.0194182984 19372.1357
|
||
|
25 -154.3458467522 0.539E-03 0.7306253344 0.0194064772 20210.1133
|
||
|
27 -154.3458657873 0.500E-03 0.7321879814 0.0193789863 20580.1085
|
||
|
30 -154.3459623202 0.481E-03 0.7320634410 0.0194149812 22295.1292
|
||
|
32 -154.3459623920 0.449E-03 0.7322876385 0.0194083331 23731.2581
|
||
|
37 -154.3461714026 0.429E-03 0.7339430932 0.0194425359 23967.4902
|
||
|
38 -154.3462203462 0.429E-03 0.7350834671 0.0194374280 24209.5692
|
||
|
39 -154.3461016765 0.435E-03 0.7341956007 0.0194208625 25695.8173
|
||
|
40 -154.3460971159 0.424E-03 0.7341932897 0.0194208446 26437.0554
|
||
|
42 -154.3460831714 0.407E-03 0.7337618883 0.0194240440 27700.8311
|
||
|
47 -154.3460524927 0.365E-03 0.7343513953 0.0194044027 28403.0812
|
||
|
48 -154.3460672255 0.330E-03 0.7348768113 0.0193918967 29944.4931
|
||
|
50 -154.3460800935 0.330E-03 0.7348659511 0.0193953896 31486.5180
|
||
|
58 -154.3459309162 0.305E-03 0.7342982399 0.0193701696 31989.4191
|
||
|
60 -154.3459717106 0.303E-03 0.7340868171 0.0193887095 32235.3143
|
||
|
61 -154.3459628957 0.298E-03 0.7341328235 0.0193878604 34057.2104
|
||
|
67 -154.3460555218 0.276E-03 0.7350179088 0.0193951651 34444.2174
|
||
|
73 -154.3460738473 0.259E-03 0.7351811880 0.0194012543 35160.2513
|
||
|
74 -154.3461300455 0.261E-03 0.7355573894 0.0194122065 35647.9283
|
||
|
75 -154.3461495342 0.259E-03 0.7356423227 0.0194164414 35986.4761
|
||
|
76 -154.3461057223 0.259E-03 0.7353980349 0.0194082787 36013.5202
|
||
|
77 -154.3460699866 0.258E-03 0.7351179427 0.0194023207 37080.2103
|
||
|
81 -154.3459105950 0.264E-03 0.7337027396 0.0193789266 38683.6741
|
||
|
85 -154.3458964386 0.265E-03 0.7337392691 0.0193751426 38733.7536
|
||
|
86 -154.3458809695 0.262E-03 0.7336173005 0.0193718827 41175.2621
|
||
|
89 -154.3458603890 0.263E-03 0.7334986882 0.0193666453 41421.7043
|
||
|
97 -154.3457509319 0.246E-03 0.7327677522 0.0193474070 42016.9566
|
||
|
100 -154.3457011246 0.246E-03 0.7322768091 0.0193427700 42331.3644
|
||
|
101 -154.3456640684 0.247E-03 0.7320860215 0.0193360330 42676.4586
|
||
|
103 -154.3457765035 0.233E-03 0.7326742473 0.0193583197 44880.1334
|
||
|
109 -154.3457586709 0.224E-03 0.7323498530 0.0193572430 44920.6132
|
||
|
111 -154.3457634671 0.223E-03 0.7323648378 0.0193579029 45225.1621
|
||
|
112 -154.3457589687 0.221E-03 0.7322180261 0.0193581430 45958.1092
|
||
|
113 -154.3457618706 0.219E-03 0.7322178894 0.0193591241 46007.8236
|
||
|
114 -154.3457713537 0.217E-03 0.7321449749 0.0193636695 47191.4354
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 135322.871071 s ] [ CPU TIME: 9553153.239133 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 828875
|
||
|
|
||
|
.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 135322.873028 s ] [ CPU TIME: 9553153.241030 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 828875
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 83
|
||
|
* Number of tasks 1482261
|
||
|
* Number of fragmented tasks 60833
|
||
|
* Number of threads for PT2 70
|
||
|
* Memory (Gb) 118.9491441668943
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2936953896 0.293E-02 0.6995588558 0.0175797721 2530.7220
|
||
|
6 -154.2930254495 0.157E-02 0.6977484664 0.0174323528 2738.9984
|
||
|
7 -154.2927817812 0.134E-02 0.6956666993 0.0173870040 2765.4090
|
||
|
8 -154.2922334949 0.128E-02 0.6899400833 0.0173555855 3338.5301
|
||
|
10 -154.2930307834 0.118E-02 0.6944776653 0.0175334214 3344.8128
|
||
|
11 -154.2928049387 0.109E-02 0.6925902999 0.0174983827 3482.3220
|
||
|
12 -154.2925624380 0.102E-02 0.6914967703 0.0174439129 3629.1910
|
||
|
13 -154.2924332499 0.948E-03 0.6903918085 0.0174159641 3722.2451
|
||
|
14 -154.2922708058 0.892E-03 0.6895438203 0.0173876058 3985.1292
|
||
|
15 -154.2922955032 0.830E-03 0.6903195858 0.0173868175 4429.7619
|
||
|
19 -154.2920118315 0.723E-03 0.6870639263 0.0173605618 4821.8954
|
||
|
22 -154.2919484674 0.612E-03 0.6869737126 0.0173312416 5036.4266
|
||
|
23 -154.2917138142 0.631E-03 0.6853049073 0.0172971244 5076.2212
|
||
|
24 -154.2917926911 0.609E-03 0.6860690643 0.0173021636 5625.6032
|
||
|
27 -154.2914616517 0.576E-03 0.6825161791 0.0172703130 5989.7360
|
||
|
29 -154.2913502838 0.542E-03 0.6817251638 0.0172630343 6157.6030
|
||
|
30 -154.2914778263 0.539E-03 0.6824890882 0.0172893063 6415.3201
|
||
|
31 -154.2915021151 0.522E-03 0.6828918200 0.0172900340 6530.7049
|
||
|
32 -154.2915979845 0.514E-03 0.6841551510 0.0172952110 7950.2872
|
||
|
41 -154.2914527751 0.486E-03 0.6820523416 0.0172851624 8159.3073
|
||
|
42 -154.2915063994 0.457E-03 0.6824076685 0.0172991663 8254.6428
|
||
|
43 -154.2915597220 0.449E-03 0.6832630366 0.0172982944 9468.0800
|
||
|
51 -154.2914560090 0.424E-03 0.6819885753 0.0172963019 10901.2384
|
||
|
65 -154.2915657156 0.350E-03 0.6843521344 0.0172857721 11002.9773
|
||
|
69 -154.2917772184 0.382E-03 0.6858850656 0.0173174772 11899.8400
|
||
|
71 -154.2916963148 0.376E-03 0.6853537330 0.0173040953 12231.8476
|
||
|
80 -154.2917350941 0.333E-03 0.6853784816 0.0173215863 12306.5661
|
||
|
81 -154.2917577337 0.330E-03 0.6856745743 0.0173246121 12321.6584
|
||
|
82 -154.2917441298 0.326E-03 0.6856012064 0.0173210385 12653.1932
|
||
|
83 -154.2918383618 0.336E-03 0.6863625017 0.0173331522 12975.4473
|
||
|
86 -154.2918732843 0.328E-03 0.6865433266 0.0173385485 13238.9643
|
||
|
89 -154.2918601512 0.318E-03 0.6864208294 0.0173390661 13470.2132
|
||
|
92 -154.2917824834 0.295E-03 0.6860909662 0.0173204960 13843.9200
|
||
|
93 -154.2918200289 0.294E-03 0.6863685260 0.0173272487 15029.2035
|
||
|
111 -154.2919478412 0.254E-03 0.6869192663 0.0173528171 15176.1278
|
||
|
113 -154.2919484244 0.250E-03 0.6868425310 0.0173554822 15363.8512
|
||
|
114 -154.2919418823 0.248E-03 0.6868140487 0.0173539822 15722.1970
|
||
|
115 -154.2919513268 0.246E-03 0.6868236859 0.0173580627 15954.2693
|
||
|
120 -154.2920284118 0.242E-03 0.6873707229 0.0173690916 17292.6902
|
||
|
135 -154.2919577165 0.216E-03 0.6868888707 0.0173561428 17306.2688
|
||
|
136 -154.2919538605 0.214E-03 0.6868919891 0.0173550427 17527.5534
|
||
|
137 -154.2919411146 0.213E-03 0.6868544935 0.0173525206 17706.0382
|
||
|
138 -154.2919286752 0.212E-03 0.6866949448 0.0173524992 18279.4040
|
||
|
143 -154.2919091655 0.208E-03 0.6865722650 0.0173485917 18304.3980
|
||
|
147 -154.2917862922 0.193E-03 0.6854566964 0.0173357426 18311.7402
|
||
|
148 -154.2917696279 0.192E-03 0.6852979990 0.0173341572 18317.3708
|
||
|
149 -154.2917671892 0.191E-03 0.6852036255 0.0173353368 18523.7181
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 7177903
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.555526 0.6428695
|
||
|
# Total weight 3.288428 0.6428695
|
||
|
|
||
|
.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 153901.285766 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5013345
|
||
|
|
||
|
.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 153901.296737 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5013345
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.518830 0.6584015
|
||
|
# Total weight 3.210852 0.6584015
|
||
|
* Correlation ratio 0.8458228611213755
|
||
|
|
||
|
Summary at N_det = 5075544
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.23508892 -154.19030524
|
||
|
# Excit. (au) 0.00000000 0.04478368
|
||
|
# Excit. (eV) 0.00000000 1.21862661
|
||
|
# PT2 -0.11067357 0.00021713 -0.10145295 0.00018981
|
||
|
# rPT2 -0.10857180 0.00021301 -0.09972426 0.00018657
|
||
|
#
|
||
|
# E+PT2 -154.34576249 0.00021713 -154.29175818 0.00018981
|
||
|
# E+rPT2 -154.34366072 0.00021301 -154.29002949 0.00018657
|
||
|
# Excit. (au) 0.00000000 0.00030707 0.05400431 0.00028840
|
||
|
# Excit. (eV) 0.00000000 0.00835593 1.46953268 0.00784775
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 5075544
|
||
|
N_states = 2
|
||
|
N_sop = 450290
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 8.002553071623889E-011
|
||
|
E = -154.235088920518
|
||
|
Variance = 0.732178940435290
|
||
|
PT norm = 0.139134367360956
|
||
|
PT2 = -0.110673572779700
|
||
|
rPT2 = -0.108571799477070
|
||
|
E+PT2 = -154.345762493297 +/- 2.171346575470864E-004
|
||
|
E+rPT2 = -154.343660719995 +/- 2.130111092162056E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 9.818471359122583E-012
|
||
|
E = -154.190305235666
|
||
|
Variance = 0.685132599250169
|
||
|
PT norm = 0.131661400823412
|
||
|
PT2 = -0.101452948419610
|
||
|
rPT2 = -9.972425592057174E-002
|
||
|
E+PT2 = -154.291758184086 +/- 1.898071953494661E-004
|
||
|
E+rPT2 = -154.290029491587 +/- 1.865730037367495E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 4.478368485152373E-002 1.21862661155415
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.400430921161421E-002 1.46953267829708
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.363122840802248E-002 1.45938062857129
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.664329189502
|
||
|
Vee = 148.998905257707
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.980515404232
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.696352213844
|
||
|
Vee = 149.079051701063
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.977175670070
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1300 -154.38567333
|
||
|
-0.1702 -154.37061305
|
||
|
-0.2359 -154.36505288
|
||
|
-0.3006 -154.36378517
|
||
|
-0.3605 -154.36302224
|
||
|
-0.4113 -154.36330537
|
||
|
-0.4638 -154.36460458
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1228 -154.30989116 0.07578217 2.06213874
|
||
|
-0.1592 -154.30737384 0.06323921 1.72082734
|
||
|
-0.2141 -154.30726892 0.05778395 1.57238204
|
||
|
-0.2841 -154.30819439 0.05559078 1.51270276
|
||
|
-0.3545 -154.30877045 0.05425179 1.47626706
|
||
|
-0.4190 -154.30944524 0.05386014 1.46560953
|
||
|
-0.4734 -154.31012325 0.05448133 1.48251311
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 1268434
|
||
|
* Number of unique alpha determinants 1268434
|
||
|
|
||
|
.. >>>>> [ RES MEM : 55.340130 GB ] [ VIRT MEM : 62.491653 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 164470.218217 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 12253458
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 22.03917716071010
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2350889221 0.000000 0.324E-02 -154.1903052366 0.000000 0.209E-02
|
||
|
2 -154.2496277298 0.000001 0.538E-03 -154.2003464601 0.000000 0.108E-03
|
||
|
3 -154.2501093282 0.000001 0.959E-04 -154.2004941977 0.000000 0.183E-04
|
||
|
4 -154.2503845214 0.000001 0.477E-04 -154.2005373228 0.000000 0.566E-05
|
||
|
5 -154.2504930950 0.000000 0.296E-05 -154.2005456400 0.000000 0.680E-06
|
||
|
6 -154.2505031065 0.000000 0.696E-06 -154.2005464346 0.000000 0.289E-07
|
||
|
7 -154.2505045858 0.000000 0.540E-07 -154.2005465012 0.000000 0.210E-08
|
||
|
8 -154.2505047250 0.000000 0.774E-08 -154.2005465059 0.000000 0.202E-09
|
||
|
9 -154.2505047398 0.000000 0.820E-09 -154.2005465064 0.000000 0.146E-10
|
||
|
10 -154.2505047421 0.000000 0.141E-09 -154.2005465064 0.000000 0.103E-11
|
||
|
11 -154.2505047424 -0.000000 0.128E-10 -154.2005465064 0.000000 0.704E-13
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 67.638493 GB ] [ VIRT MEM : 76.435154 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281221.572499 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 55.222431 GB ] [ VIRT MEM : 62.374592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281223.152180 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2505047423600
|
||
|
* S^2 of state 1 -0.2319162051804901E-11
|
||
|
* Energy of state 2 -154.2005465063895
|
||
|
* S^2 of state 2 0.1288270091165461E-13
|
||
|
* Saved determinants 12253458
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.518830 0.6584015
|
||
|
# Total weight 3.282248 0.6584015
|
||
|
|
||
|
.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281528.241771 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 12056353
|
||
|
|
||
|
.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281528.268108 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 12056353
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.2505047423600
|
||
|
* PT2 Energy denominator -154.2005465063895
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281540.983816 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10648963
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 281541.006607 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10648963
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 13926754
|
||
|
* Number of fragmented tasks 133007
|
||
|
* Number of threads for PT2 28
|
||
|
* Memory (Gb) 113.0398652367666
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3499946376 0.309E-02 0.6744314435 0.0168052120 17744.3991
|
||
|
4 -154.3501228140 0.216E-02 0.6801483529 0.0167173308 20107.8725
|
||
|
5 -154.3503940010 0.166E-02 0.6810636118 0.0167766601 21655.6186
|
||
|
6 -154.3504218508 0.134E-02 0.6825259171 0.0167437094 23353.2772
|
||
|
7 -154.3504986694 0.112E-02 0.6838675147 0.0167432144 25432.0950
|
||
|
8 -154.3498445733 0.115E-02 0.6788144425 0.0166410957 27925.9694
|
||
|
9 -154.3497937636 0.999E-03 0.6777111370 0.0166578530 29843.1036
|
||
|
10 -154.3500732903 0.935E-03 0.6779803346 0.0167353606 31273.6374
|
||
|
11 -154.3503300861 0.884E-03 0.6798531943 0.0167794411 32819.0211
|
||
|
12 -154.3505817165 0.845E-03 0.6815293661 0.0168168520 33333.1707
|
||
|
13 -154.3503684700 0.797E-03 0.6797597737 0.0167898048 33949.7466
|
||
|
14 -154.3502723351 0.743E-03 0.6789722601 0.0167725343 35562.2987
|
||
|
15 -154.3501872911 0.696E-03 0.6788742420 0.0167410273 37840.3741
|
||
|
17 -154.3501945199 0.612E-03 0.6771676344 0.0167769424 38289.1513
|
||
|
18 -154.3501139458 0.601E-03 0.6769936546 0.0167599897 40289.7531
|
||
|
19 -154.3500152988 0.577E-03 0.6767858361 0.0167330554 41700.4789
|
||
|
20 -154.3498553829 0.571E-03 0.6754817675 0.0167081311 42904.2214
|
||
|
21 -154.3496532114 0.580E-03 0.6738287075 0.0166812873 44765.9991
|
||
|
23 -154.3495680907 0.534E-03 0.6739684768 0.0166563262 45891.3533
|
||
|
24 -154.3494335035 0.527E-03 0.6729799357 0.0166341022 47250.9021
|
||
|
25 -154.3493533056 0.512E-03 0.6725058428 0.0166230538 49178.5229
|
||
|
26 -154.3493848380 0.493E-03 0.6728130895 0.0166308563 49411.6187
|
||
|
27 -154.3495347307 0.497E-03 0.6750440849 0.0166418892 51762.8639
|
||
|
29 -154.3496287811 0.468E-03 0.6759201265 0.0166496254 54665.1131
|
||
|
31 -154.3495013118 0.447E-03 0.6751711557 0.0166242225 55630.6325
|
||
|
32 -154.3496413807 0.455E-03 0.6766921793 0.0166408836 57160.7845
|
||
|
33 -154.3495634244 0.442E-03 0.6760314366 0.0166283134 58370.8405
|
||
|
34 -154.3495283470 0.430E-03 0.6758055946 0.0166218000 59345.2368
|
||
|
35 -154.3495116526 0.418E-03 0.6763025281 0.0166105397 60555.3634
|
||
|
36 -154.3495702852 0.410E-03 0.6769888905 0.0166151048 61829.6223
|
||
|
37 -154.3495805098 0.399E-03 0.6768525107 0.0166192301 62792.6216
|
||
|
38 -154.3496908952 0.404E-03 0.6773849094 0.0166412955 64328.2968
|
||
|
40 -154.3497117826 0.377E-03 0.6774890703 0.0166501557 64823.2229
|
||
|
41 -154.3496491474 0.373E-03 0.6770843816 0.0166394673 66072.3618
|
||
|
42 -154.3496734989 0.364E-03 0.6771667896 0.0166434886 67929.7190
|
||
|
43 -154.3496753382 0.356E-03 0.6771400623 0.0166409003 69107.7536
|
||
|
44 -154.3496630018 0.348E-03 0.6771944790 0.0166395212 71243.4813
|
||
|
47 -154.3496002400 0.338E-03 0.6765474261 0.0166311462 74015.3231
|
||
|
49 -154.3496041436 0.326E-03 0.6764696416 0.0166329125 74478.4549
|
||
|
50 -154.3496478403 0.322E-03 0.6766794876 0.0166405642 75381.0272
|
||
|
51 -154.3496693037 0.316E-03 0.6770863724 0.0166412908 77453.7096
|
||
|
52 -154.3496962096 0.314E-03 0.6773258772 0.0166450613 78554.4052
|
||
|
54 -154.3497231143 0.303E-03 0.6776253096 0.0166449782 79187.3112
|
||
|
55 -154.3496824797 0.301E-03 0.6774654212 0.0166366246 79696.5933
|
||
|
56 -154.3496744640 0.295E-03 0.6772276179 0.0166388118 80413.9910
|
||
|
58 -154.3496130907 0.304E-03 0.6769252410 0.0166239387 82488.7308
|
||
|
61 -154.3496658139 0.301E-03 0.6777479578 0.0166259078 83175.9765
|
||
|
62 -154.3497691329 0.314E-03 0.6788093948 0.0166383047 84037.1263
|
||
|
63 -154.3498241193 0.314E-03 0.6797448900 0.0166396628 85277.3210
|
||
|
64 -154.3498437266 0.309E-03 0.6798436447 0.0166415426 85383.4521
|
||
|
65 -154.3498696246 0.306E-03 0.6801978818 0.0166431378 86764.5408
|
||
|
67 -154.3498603681 0.296E-03 0.6799237236 0.0166449582 87858.3431
|
||
|
69 -154.3499272836 0.285E-03 0.6803347781 0.0166555603 88061.0636
|
||
|
70 -154.3499361504 0.281E-03 0.6802118098 0.0166595178 88618.1224
|
||
|
71 -154.3499148369 0.278E-03 0.6801898841 0.0166556239 89572.6557
|
||
|
72 -154.3499201641 0.274E-03 0.6804373115 0.0166517195 90251.8179
|
||
|
73 -154.3498955410 0.271E-03 0.6801476763 0.0166489900 90305.3391
|
||
|
74 -154.3499141129 0.268E-03 0.6800411679 0.0166571963 91561.6031
|
||
|
75 -154.3499005227 0.265E-03 0.6798897760 0.0166569682 91966.5528
|
||
|
76 -154.3499215844 0.262E-03 0.6799307719 0.0166622481 93214.7875
|
||
|
77 -154.3499106198 0.259E-03 0.6797726347 0.0166626396 94379.0906
|
||
|
78 -154.3499457685 0.258E-03 0.6800463934 0.0166674522 95547.9815
|
||
|
79 -154.3499241146 0.256E-03 0.6799213648 0.0166636045 95991.7932
|
||
|
80 -154.3499492851 0.254E-03 0.6800569221 0.0166675368 96846.1925
|
||
|
81 -154.3499222257 0.252E-03 0.6797232300 0.0166649211 96971.0264
|
||
|
82 -154.3499548901 0.251E-03 0.6799135293 0.0166701379 98545.9511
|
||
|
84 -154.3500767252 0.261E-03 0.6807102989 0.0166912294 **********
|
||
|
85 -154.3500502980 0.259E-03 0.6804029441 0.0166895467 **********
|
||
|
86 -154.3500422447 0.256E-03 0.6805022634 0.0166862634 **********
|
||
|
87 -154.3500546058 0.254E-03 0.6804576001 0.0166898742 **********
|
||
|
89 -154.3500307620 0.245E-03 0.6803390746 0.0166794217 **********
|
||
|
91 -154.3500549395 0.244E-03 0.6803557603 0.0166852131 **********
|
||
|
92 -154.3500356070 0.242E-03 0.6801572231 0.0166834287 **********
|
||
|
93 -154.3500566528 0.240E-03 0.6803869937 0.0166844478 **********
|
||
|
94 -154.3500930159 0.240E-03 0.6806126712 0.0166902739 **********
|
||
|
95 -154.3500383012 0.244E-03 0.6802143160 0.0166816480 **********
|
||
|
96 -154.3499975684 0.245E-03 0.6798015492 0.0166770267 **********
|
||
|
97 -154.3500171990 0.243E-03 0.6800183271 0.0166789933 **********
|
||
|
98 -154.3500167671 0.240E-03 0.6798951251 0.0166809612 **********
|
||
|
100 -154.3500388903 0.238E-03 0.6798976216 0.0166865993 **********
|
||
|
103 -154.3500270195 0.234E-03 0.6800851015 0.0166822445 **********
|
||
|
104 -154.3500081278 0.232E-03 0.6799279758 0.0166794303 **********
|
||
|
105 -154.3500130956 0.230E-03 0.6798923802 0.0166810065 **********
|
||
|
109 -154.3500190862 0.223E-03 0.6799352404 0.0166820163 **********
|
||
|
110 -154.3500109224 0.221E-03 0.6797733825 0.0166823416 **********
|
||
|
111 -154.3500349300 0.220E-03 0.6799675814 0.0166856088 **********
|
||
|
113 -154.3500035429 0.217E-03 0.6796501112 0.0166828589 **********
|
||
|
114 -154.3500234862 0.216E-03 0.6797352535 0.0166871436 **********
|
||
|
115 -154.3500149364 0.214E-03 0.6797086521 0.0166845074 **********
|
||
|
118 -154.3499991109 0.213E-03 0.6798375919 0.0166787091 **********
|
||
|
119 -154.3500105786 0.212E-03 0.6798461823 0.0166810810 **********
|
||
|
120 -154.3500137462 0.210E-03 0.6799499637 0.0166807233 **********
|
||
|
121 -154.3500016989 0.208E-03 0.6799769979 0.0166763676 **********
|
||
|
122 -154.3499969047 0.207E-03 0.6799754717 0.0166751555 **********
|
||
|
123 -154.3499971488 0.205E-03 0.6799261356 0.0166752332 **********
|
||
|
124 -154.3500180551 0.204E-03 0.6800603465 0.0166789566 **********
|
||
|
125 -154.3500237171 0.203E-03 0.6800794207 0.0166796342 **********
|
||
|
126 -154.3500918617 0.213E-03 0.6805781851 0.0166900884 **********
|
||
|
128 -154.3501354329 0.212E-03 0.6808128031 0.0166985998 **********
|
||
|
131 -154.3501453236 0.202E-03 0.6807194519 0.0167030587 **********
|
||
|
134 -154.3502020566 0.202E-03 0.6810871786 0.0167124859 **********
|
||
|
137 -154.3502255910 0.199E-03 0.6812943494 0.0167153604 **********
|
||
|
138 -154.3502135540 0.198E-03 0.6812142340 0.0167129020 **********
|
||
|
141 -154.3502574055 0.197E-03 0.6814864327 0.0167197721 **********
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 416171.315642 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1435831
|
||
|
|
||
|
.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 416171.319115 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1435831
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 144
|
||
|
* Number of tasks 2445917
|
||
|
* Number of fragmented tasks 64958
|
||
|
* Number of threads for PT2 28
|
||
|
* Memory (Gb) 112.5808253488317
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2936587963 0.195E-03 0.6467925819 0.0153319779 3944.4046
|
||
|
4 -154.2934550305 0.259E-03 0.6432506599 0.0153981629 5581.9228
|
||
|
7 -154.2952498274 0.121E-02 0.6533366846 0.0157151967 6161.1607
|
||
|
8 -154.2946067213 0.124E-02 0.6492045642 0.0155876339 6172.7153
|
||
|
9 -154.2950988183 0.120E-02 0.6536475712 0.0156597548 7220.1157
|
||
|
10 -154.2949613874 0.102E-02 0.6527055908 0.0156482444 8181.9562
|
||
|
12 -154.2950580649 0.838E-03 0.6512396335 0.0157178344 9402.9060
|
||
|
16 -154.2945849845 0.766E-03 0.6474328557 0.0156467184 9592.4879
|
||
|
17 -154.2945176479 0.722E-03 0.6462877610 0.0156441187 9841.2207
|
||
|
18 -154.2946156866 0.687E-03 0.6475674522 0.0156454984 10522.9299
|
||
|
19 -154.2944987312 0.660E-03 0.6460145686 0.0156425994 10946.5268
|
||
|
20 -154.2944770615 0.626E-03 0.6464277452 0.0156225449 10998.3465
|
||
|
21 -154.2945215872 0.597E-03 0.6470684709 0.0156238212 11412.1739
|
||
|
22 -154.2945323846 0.569E-03 0.6470709309 0.0156242957 11723.7256
|
||
|
23 -154.2944861748 0.559E-03 0.6462217963 0.0156297242 12767.7099
|
||
|
25 -154.2947770342 0.552E-03 0.6483369422 0.0156766103 12780.8140
|
||
|
26 -154.2947286394 0.533E-03 0.6475537439 0.0156736973 13105.0005
|
||
|
27 -154.2945429602 0.546E-03 0.6464621122 0.0156362316 13360.6814
|
||
|
28 -154.2944540857 0.533E-03 0.6456496437 0.0156233504 13784.1167
|
||
|
29 -154.2944317502 0.515E-03 0.6459963416 0.0156091916 14256.0307
|
||
|
30 -154.2944621627 0.498E-03 0.6463974493 0.0156083401 14739.6302
|
||
|
31 -154.2944556515 0.482E-03 0.6467970637 0.0155995318 15304.5478
|
||
|
32 -154.2944071320 0.469E-03 0.6463130889 0.0155910942 15442.9898
|
||
|
33 -154.2943459526 0.458E-03 0.6459164423 0.0155822110 15700.7631
|
||
|
34 -154.2942131901 0.451E-03 0.6448359457 0.0155590250 16029.5348
|
||
|
35 -154.2942546991 0.439E-03 0.6452821998 0.0155638211 17272.2561
|
||
|
37 -154.2941381565 0.426E-03 0.6446904281 0.0155493763 18419.0399
|
||
|
41 -154.2941165649 0.418E-03 0.6440851986 0.0155552979 18623.4743
|
||
|
42 -154.2941406185 0.396E-03 0.6445965262 0.0155479282 18895.5397
|
||
|
43 -154.2940888615 0.390E-03 0.6444297367 0.0155357939 19033.3669
|
||
|
44 -154.2940482685 0.384E-03 0.6442470592 0.0155262277 19200.9400
|
||
|
45 -154.2941009480 0.379E-03 0.6444534502 0.0155344829 19498.5288
|
||
|
46 -154.2940509244 0.374E-03 0.6443368403 0.0155225482 19762.4175
|
||
|
47 -154.2940025641 0.369E-03 0.6440328551 0.0155144014 20370.1758
|
||
|
48 -154.2941805028 0.403E-03 0.6453701629 0.0155384341 21173.1369
|
||
|
50 -154.2942959341 0.449E-03 0.6464735437 0.0155434992 21610.5391
|
||
|
51 -154.2943634651 0.445E-03 0.6469629430 0.0155539454 22710.5506
|
||
|
53 -154.2943776069 0.438E-03 0.6471600442 0.0155510206 23233.1211
|
||
|
58 -154.2943287972 0.405E-03 0.6464500207 0.0155508473 23385.7324
|
||
|
60 -154.2944379358 0.377E-03 0.6473480420 0.0155706192 23630.8799
|
||
|
61 -154.2943931290 0.374E-03 0.6469664738 0.0155647390 23919.0220
|
||
|
62 -154.2944291553 0.369E-03 0.6473865454 0.0155677501 25180.2781
|
||
|
68 -154.2943498038 0.344E-03 0.6469831821 0.0155517479 25442.0882
|
||
|
69 -154.2943892216 0.342E-03 0.6473816000 0.0155546467 26583.5452
|
||
|
74 -154.2942492594 0.313E-03 0.6468576204 0.0155212826 27316.2111
|
||
|
77 -154.2942841970 0.303E-03 0.6471943674 0.0155241249 28855.9026
|
||
|
83 -154.2941915955 0.291E-03 0.6464053465 0.0155134984 28924.1396
|
||
|
84 -154.2942116623 0.289E-03 0.6465478921 0.0155161635 29197.2543
|
||
|
85 -154.2942091522 0.279E-03 0.6462988766 0.0155209440 29589.2037
|
||
|
86 -154.2942205143 0.276E-03 0.6463070521 0.0155237340 30294.3616
|
||
|
89 -154.2942252857 0.267E-03 0.6462704135 0.0155260023 31105.1049
|
||
|
91 -154.2942476709 0.266E-03 0.6464238741 0.0155289500 31642.6640
|
||
|
95 -154.2941905890 0.262E-03 0.6458501109 0.0155220684 31811.9148
|
||
|
96 -154.2941614255 0.261E-03 0.6454954248 0.0155201895 32174.0900
|
||
|
97 -154.2941687023 0.259E-03 0.6455766353 0.0155200572 32480.6674
|
||
|
100 -154.2941920648 0.252E-03 0.6456771416 0.0155243962 32652.3596
|
||
|
101 -154.2941716436 0.251E-03 0.6455310720 0.0155216702 32796.2244
|
||
|
102 -154.2942261048 0.254E-03 0.6460823760 0.0155272534 32862.3040
|
||
|
103 -154.2941455980 0.241E-03 0.6456172951 0.0155114245 33436.3250
|
||
|
105 -154.2942356898 0.246E-03 0.6465152433 0.0155227848 33939.0362
|
||
|
107 -154.2942438607 0.247E-03 0.6467666434 0.0155215516 34016.3506
|
||
|
108 -154.2942252267 0.245E-03 0.6465207524 0.0155205485 34262.9325
|
||
|
109 -154.2942472363 0.244E-03 0.6467199975 0.0155221930 34354.0657
|
||
|
110 -154.2942346186 0.242E-03 0.6465434862 0.0155215119 35678.8005
|
||
|
114 -154.2942039708 0.237E-03 0.6459467306 0.0155242098 36910.3857
|
||
|
120 -154.2941842837 0.227E-03 0.6459887250 0.0155168906 38094.4927
|
||
|
124 -154.2941579945 0.218E-03 0.6458202421 0.0155138818 38679.1040
|
||
|
127 -154.2941396468 0.215E-03 0.6456300632 0.0155112922 40176.7944
|
||
|
132 -154.2941570317 0.215E-03 0.6461889649 0.0155054732 40287.4112
|
||
|
136 -154.2941720113 0.211E-03 0.6463269618 0.0155083343 40402.6768
|
||
|
137 -154.2941532310 0.211E-03 0.6461691130 0.0155054794 40573.5155
|
||
|
138 -154.2941373315 0.210E-03 0.6460239025 0.0155036029 40813.1541
|
||
|
139 -154.2941609635 0.210E-03 0.6461952322 0.0155067736 41112.5272
|
||
|
140 -154.2941762485 0.205E-03 0.6463587847 0.0155076353 41116.6640
|
||
|
141 -154.2941928164 0.204E-03 0.6465045427 0.0155095910 41343.3808
|
||
|
142 -154.2941891607 0.203E-03 0.6464498597 0.0155092764 41700.6547
|
||
|
143 -154.2941814895 0.202E-03 0.6464888223 0.0155067716 42022.2103
|
||
|
144 -154.2941809663 0.200E-03 0.6464902311 0.0155064908 42107.1009
|
||
|
145 -154.2941908077 0.199E-03 0.6466777019 0.0155057872 42273.4607
|
||
|
146 -154.2941859116 0.198E-03 0.6466712392 0.0155056557 42443.9413
|
||
|
147 -154.2941636391 0.198E-03 0.6465271527 0.0155015793 42961.4635
|
||
|
149 -154.2941346074 0.197E-03 0.6461552355 0.0154998902 43296.9695
|
||
|
151 -154.2941219552 0.194E-03 0.6459272505 0.0155001144 43487.8135
|
||
|
152 -154.2940950797 0.195E-03 0.6457774669 0.0154951118 43876.7704
|
||
|
153 -154.2940946827 0.194E-03 0.6458102790 0.0154950747 44202.2741
|
||
|
154 -154.2940525911 0.197E-03 0.6454406706 0.0154901445 44228.9532
|
||
|
155 -154.2940306711 0.197E-03 0.6452822794 0.0154862966 44768.4989
|
||
|
156 -154.2940348654 0.196E-03 0.6453522889 0.0154859918 45417.4976
|
||
|
160 -154.2940698168 0.194E-03 0.6457873554 0.0154886461 45753.2895
|
||
|
161 -154.2940565646 0.194E-03 0.6456765099 0.0154866709 45776.5430
|
||
|
162 -154.2940505419 0.195E-03 0.6456225946 0.0154855548 45824.6796
|
||
|
163 -154.2940646006 0.195E-03 0.6457167388 0.0154873828 46895.4129
|
||
|
168 -154.2940351390 0.191E-03 0.6454447218 0.0154847458 48081.1747
|
||
|
170 -154.2940555859 0.191E-03 0.6455361038 0.0154898740 48436.9822
|
||
|
174 -154.2940766170 0.188E-03 0.6456439647 0.0154944115 48525.1016
|
||
|
175 -154.2941011482 0.189E-03 0.6458714187 0.0154977266 48682.9812
|
||
|
176 -154.2940975765 0.188E-03 0.6458641266 0.0154966065 48796.7675
|
||
|
177 -154.2941346848 0.190E-03 0.6462404632 0.0155002500 49331.8838
|
||
|
180 -154.2940916421 0.186E-03 0.6458645920 0.0154946443 49401.3836
|
||
|
181 -154.2940802548 0.186E-03 0.6457680948 0.0154937009 49701.5140
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.518830 0.6584015
|
||
|
# Total weight 3.282248 0.6584015
|
||
|
|
||
|
.. >>>>> [ RES MEM : 52.413883 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 465886.275732 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 12056353
|
||
|
|
||
|
.. >>>>> [ RES MEM : 52.414135 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 465886.301803 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 12056353
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.506425 0.6638232
|
||
|
# Total weight 3.255441 0.6638232
|
||
|
|
||
|
Summary at N_det = 12253458
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.25050474 -154.20054651
|
||
|
# Excit. (au) 0.00000000 0.04995824
|
||
|
# Excit. (eV) 0.00000000 1.35943337
|
||
|
# PT2 -0.09975266 0.00019726 -0.09353375 0.00018552
|
||
|
# rPT2 -0.09811225 0.00019401 -0.09210668 0.00018269
|
||
|
#
|
||
|
# E+PT2 -154.35025741 0.00019726 -154.29408025 0.00018552
|
||
|
# E+rPT2 -154.34861699 0.00019401 -154.29265318 0.00018269
|
||
|
# Excit. (au) 0.00000000 0.00027897 0.05617715 0.00027079
|
||
|
# Excit. (eV) 0.00000000 0.00759104 1.52865873 0.00736860
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 12253458
|
||
|
N_states = 2
|
||
|
N_sop = 837977
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -2.319162051804901E-012
|
||
|
E = -154.250504742360
|
||
|
Variance = 0.681486432689822
|
||
|
PT norm = 0.129304957857271
|
||
|
PT2 = -9.975266309852361E-002
|
||
|
rPT2 = -9.811224865814382E-002
|
||
|
E+PT2 = -154.350257405458 +/- 1.972584601603994E-004
|
||
|
E+rPT2 = -154.348616991018 +/- 1.940145805838251E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 1.288270091165461E-014
|
||
|
E = -154.200546506390
|
||
|
Variance = 0.645768094818410
|
||
|
PT norm = 0.124473695512594
|
||
|
PT2 = -9.353374844459916E-002
|
||
|
rPT2 = -9.210667517095002E-002
|
||
|
E+PT2 = -154.294080254834 +/- 1.855175592040240E-004
|
||
|
E+rPT2 = -154.292653181560 +/- 1.826870605344502E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 4.995823597045046E-002 1.35943337449199
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.617715062437489E-002 1.52865872781837
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 5.596380945763713E-002 1.52285341671035
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.832972551085
|
||
|
Vee = 149.103424421446
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.029223780234
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 99.4498196070447
|
||
|
Ven = -556.721614525422
|
||
|
Vee = 149.077117509158
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.994130902830
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1086 -154.39510760
|
||
|
-0.1300 -154.38870135
|
||
|
-0.1702 -154.37542086
|
||
|
-0.2359 -154.36879027
|
||
|
-0.3006 -154.36674835
|
||
|
-0.3605 -154.36559179
|
||
|
-0.4113 -154.36549764
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.0997 -154.32437708 0.07073052 1.92467625
|
||
|
-0.1228 -154.31315872 0.07554263 2.05562043
|
||
|
-0.1592 -154.30945008 0.06597077 1.79515688
|
||
|
-0.2141 -154.30851301 0.06027726 1.64022832
|
||
|
-0.2841 -154.30889035 0.05785799 1.57439683
|
||
|
-0.3545 -154.30921856 0.05637322 1.53399415
|
||
|
-0.4190 -154.30970977 0.05578788 1.51806602
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Wall time: 129:27:57
|
||
|
|