681 lines
39 KiB
Plaintext
681 lines
39 KiB
Plaintext
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Master : irene4450
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Slaves : irene4464,irene4459,irene4460,irene4451,irene4453,irene4461,irene4452,irene4468,irene4462,irene4467,irene4454,irene4469,irene4463,irene4455,irene4465,irene4456,irene4458,irene4457,irene4466
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyridine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/07/2021 16:06:16
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyridine
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Task server running : tcp://10.131.2.129:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.046029 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 83886080
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037827 s ] [ CPU TIME: 0.577983 s ] <<<<< ..
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* mo_num 109
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* N_int 2
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* Dimension of the psi arrays 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 1.045527 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042311 s ] [ CPU TIME: 1.151403 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045044 s ] [ CPU TIME: 1.498807 s ] <<<<< ..
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Read mo_coef
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Starting slaves
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Read psi_det
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.673453 s ] [ CPU TIME: 4966.406292 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.674204 s ] [ CPU TIME: 4966.406589 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.675037 s ] [ CPU TIME: 4966.406833 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2322159
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* Number of unique beta determinants 2322213
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MO map initialized: 17973010
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.917082 s ] [ CPU TIME: 9075.983053 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.918221 s ] [ CPU TIME: 9076.131674 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.923579 s ] [ CPU TIME: 9076.810451 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.937304 s ] [ CPU TIME: 9078.554217 s ] <<<<< ..
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AO map initialized : 22247785
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.943483 s ] [ CPU TIME: 9079.326969 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422989 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.944358 s ] [ CPU TIME: 9079.441230 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.949291 s ] [ CPU TIME: 9080.046342 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.950293 s ] [ CPU TIME: 9080.173544 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781624 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.954913 s ] [ CPU TIME: 9080.704773 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.960042 s ] [ CPU TIME: 9081.324661 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.961517 s ] [ CPU TIME: 9081.513189 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782623 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.965675 s ] [ CPU TIME: 9082.034310 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 18.789833 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.036635 s ] [ CPU TIME: 9087.494402 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790012 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.039824 s ] [ CPU TIME: 9087.904185 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.044189 s ] [ CPU TIME: 9088.459634 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.048046 s ] [ CPU TIME: 9088.950293 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.078285 s ] [ CPU TIME: 9092.788911 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 401.733117000002 s
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wall time : 3.50434303283691 s ( x 114.638639321443 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 18.937244 GB ] [ VIRT MEM : 32.778812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.443167 s ] [ CPU TIME: 9480.331471 s ] <<<<< ..
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Buffers : 44.88361 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.518881 s ] [ CPU TIME: 9489.258185 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.519648 s ] [ CPU TIME: 9489.359550 s ] <<<<< ..
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15.65217 % in 2.87525796890259 s 171.429767608643 MB
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Molecular integrals provided:
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Size of MO map 171.425113677979 MB
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Number of MO integrals: 9450492
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cpu time : 345.446409000000 s
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wall time : 3.36093306541443 s ( x 102.782888643277 )
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.012332 s ] [ CPU TIME: 9852.464351 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.013281 s ] [ CPU TIME: 9852.570230 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.023658 s ] [ CPU TIME: 9853.691610 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.142654 s ] [ CPU TIME: 9868.479307 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.143402 s ] [ CPU TIME: 9868.576228 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.185569 s ] [ CPU TIME: 9873.974012 s ] <<<<< ..
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Providing the one-electron integrals
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* Target number of threads for <Psi|H|Psi> 128
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 20.139507 GB ] [ VIRT MEM : 29.826363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2263.316537 s ] [ CPU TIME: 12467.319003 s ] <<<<< ..
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* Number of determinants 83886080
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Read psi_det
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Read psi_coef 83886080 1
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* Number of unique alpha determinants 2322159
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* Number of unique beta determinants 2322213
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667179 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.887266 s ] [ CPU TIME: 22906.921906 s ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.887450 s ] [ CPU TIME: 22906.922058 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219775698413
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.915335 s ] [ CPU TIME: 22906.922748 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.930532 s ] [ CPU TIME: 22906.923081 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330055 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.947098 s ] [ CPU TIME: 22906.923662 s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.355511 GB ] [ VIRT MEM : 37.020020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3981.707171 s ] [ CPU TIME: 22935.118726 s ] <<<<< ..
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* Number of generators 83885986
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* Target maximum memory (GB) 240
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 30.793087 GB ] [ VIRT MEM : 40.458996 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3983.756019 s ] [ CPU TIME: 22937.156855 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3984.475214 s ] [ CPU TIME: 23029.137537 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3984.484413 s ] [ CPU TIME: 23030.309017 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3984.484672 s ] [ CPU TIME: 23030.343427 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 42.667786 GB ] [ VIRT MEM : 52.335979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3989.604668 s ] [ CPU TIME: 23056.311555 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Target number of threads for PT2 64
|
||
|
|
* PT2 Energy denominator -247.5004308829621
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4054.042291 s ] [ CPU TIME: 30797.099854 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4055.789087 s ] [ CPU TIME: 30798.846442 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 85780747
|
||
|
|
* Number of fragmented tasks 35682
|
||
|
|
* Number of threads for PT2 64
|
||
|
|
* Memory (Gb) 35.50037423603236
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 103
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104 105 106 107 108
|
||
|
|
109
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 53.379135 GB ] [ VIRT MEM : 82.087513 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4303.163083 s ] [ CPU TIME: 37262.180123 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 83.051384 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4315.384987 s ] [ CPU TIME: 37951.137029 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 83.063217 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4315.386858 s ] [ CPU TIME: 37951.247242 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 83.073792 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4315.388685 s ] [ CPU TIME: 37951.353685 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 83.086128 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4315.390660 s ] [ CPU TIME: 37951.468512 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -247.577034 0.155E-02 0.510627 0.823E-02 0.011940 0.317E-03 476.9129
|
||
|
|
4 -247.576345 0.128E-02 0.506486 0.715E-02 0.011849 0.235E-03 541.6582
|
||
|
|
5 -247.576057 0.101E-02 0.506175 0.540E-02 0.011770 0.196E-03 612.3138
|
||
|
|
6 -247.576652 0.103E-02 0.507625 0.461E-02 0.011909 0.215E-03 695.6954
|
||
|
|
7 -247.578771 0.238E-02 0.521546 0.151E-01 0.012245 0.394E-03 769.1534
|
||
|
|
8 -247.578598 0.205E-02 0.520697 0.130E-01 0.012210 0.341E-03 839.2712
|
||
|
|
9 -247.578550 0.180E-02 0.520180 0.114E-01 0.012206 0.300E-03 911.3682
|
||
|
|
10 -247.579421 0.184E-02 0.526396 0.120E-01 0.012337 0.299E-03 915.5931
|
||
|
|
11 -247.578279 0.203E-02 0.517779 0.140E-01 0.012179 0.315E-03 962.2223
|
||
|
|
12 -247.578141 0.186E-02 0.516506 0.128E-01 0.012165 0.287E-03 1010.9767
|
||
|
|
13 -247.579128 0.198E-02 0.522616 0.133E-01 0.012332 0.314E-03 1037.1523
|
||
|
|
14 -247.579354 0.184E-02 0.524181 0.124E-01 0.012365 0.292E-03 1125.4377
|
||
|
|
15 -247.579685 0.175E-02 0.526780 0.118E-01 0.012407 0.275E-03 1178.4813
|
||
|
|
16 -247.579389 0.166E-02 0.524835 0.112E-01 0.012361 0.262E-03 1191.2176
|
||
|
|
17 -247.579303 0.156E-02 0.524267 0.105E-01 0.012348 0.246E-03 1193.7289
|
||
|
|
18 -247.578741 0.158E-02 0.520434 0.107E-01 0.012264 0.247E-03 1280.1990
|
||
|
|
19 -247.578583 0.150E-02 0.519278 0.101E-01 0.012247 0.234E-03 1307.6726
|
||
|
|
20 -247.578608 0.142E-02 0.519472 0.962E-02 0.012252 0.222E-03 1364.8508
|
||
|
|
21 -247.578269 0.139E-02 0.517153 0.944E-02 0.012202 0.217E-03 1386.0846
|
||
|
|
22 -247.578198 0.133E-02 0.516603 0.902E-02 0.012192 0.207E-03 1424.5819
|
||
|
|
23 -247.578433 0.129E-02 0.517771 0.869E-02 0.012241 0.203E-03 1441.8860
|
||
|
|
24 -247.578282 0.125E-02 0.516722 0.838E-02 0.012218 0.196E-03 1488.1214
|
||
|
|
25 -247.578585 0.123E-02 0.519338 0.846E-02 0.012251 0.191E-03 1510.3090
|
||
|
|
26 -247.578637 0.118E-02 0.519579 0.813E-02 0.012260 0.184E-03 1520.2715
|
||
|
|
27 -247.578543 0.114E-02 0.518745 0.786E-02 0.012249 0.177E-03 1595.3231
|
||
|
|
28 -247.578810 0.113E-02 0.521047 0.792E-02 0.012277 0.173E-03 1645.5317
|
||
|
|
29 -247.579028 0.112E-02 0.522297 0.774E-02 0.012316 0.171E-03 1718.3897
|
||
|
|
30 -247.578913 0.108E-02 0.521270 0.755E-02 0.012303 0.166E-03 1757.1193
|
||
|
|
31 -247.578588 0.110E-02 0.518978 0.766E-02 0.012256 0.167E-03 1780.6320
|
||
|
|
32 -247.578709 0.107E-02 0.519805 0.745E-02 0.012273 0.163E-03 1855.4561
|
||
|
|
33 -247.578544 0.105E-02 0.518559 0.733E-02 0.012251 0.160E-03 1858.1974
|
||
|
|
34 -247.578481 0.102E-02 0.518227 0.712E-02 0.012239 0.155E-03 1937.2593
|
||
|
|
35 -247.578334 0.100E-02 0.517056 0.701E-02 0.012220 0.152E-03 1948.3758
|
||
|
|
36 -247.578304 0.973E-03 0.516904 0.681E-02 0.012214 0.148E-03 1981.2791
|
||
|
|
37 -247.578325 0.946E-03 0.516923 0.662E-02 0.012220 0.144E-03 1990.7975
|
||
|
|
38 -247.578557 0.950E-03 0.518476 0.663E-02 0.012255 0.144E-03 2035.4449
|
||
|
|
39 -247.578442 0.932E-03 0.517964 0.648E-02 0.012230 0.143E-03 2046.9793
|
||
|
|
40 -247.578466 0.909E-03 0.518147 0.631E-02 0.012232 0.139E-03 2069.0066
|
||
|
|
41 -247.578265 0.909E-03 0.516899 0.628E-02 0.012200 0.139E-03 2109.6111
|
||
|
|
42 -247.578495 0.916E-03 0.518209 0.627E-02 0.012241 0.142E-03 2182.8238
|
||
|
|
43 -247.578550 0.896E-03 0.518559 0.613E-02 0.012250 0.139E-03 2210.8381
|
||
|
|
44 -247.578483 0.878E-03 0.518317 0.599E-02 0.012236 0.136E-03 2225.4497
|
||
|
|
45 -247.578269 0.884E-03 0.516854 0.604E-02 0.012203 0.137E-03 2252.7646
|
||
|
|
46 -247.578248 0.865E-03 0.516383 0.592E-02 0.012207 0.134E-03 2254.9654
|
||
|
|
47 -247.578370 0.855E-03 0.517528 0.591E-02 0.012220 0.132E-03 2312.7583
|
||
|
|
48 -247.578371 0.837E-03 0.517496 0.579E-02 0.012220 0.129E-03 2323.3792
|
||
|
|
49 -247.578442 0.823E-03 0.518094 0.570E-02 0.012228 0.127E-03 2337.5507
|
||
|
|
50 -247.578563 0.815E-03 0.518627 0.561E-02 0.012253 0.127E-03 2369.9445
|
||
|
|
51 -247.578391 0.817E-03 0.517624 0.559E-02 0.012223 0.128E-03 2419.2250
|
||
|
|
52 -247.578282 0.808E-03 0.517076 0.551E-02 0.012203 0.127E-03 2425.6095
|
||
|
|
53 -247.578205 0.797E-03 0.516737 0.541E-02 0.012187 0.125E-03 2436.7805
|
||
|
|
54 -247.578220 0.782E-03 0.516898 0.531E-02 0.012188 0.123E-03 2465.3850
|
||
|
|
55 -247.578449 0.801E-03 0.518348 0.541E-02 0.012224 0.126E-03 2478.9088
|
||
|
|
56 -247.578477 0.787E-03 0.518478 0.532E-02 0.012229 0.124E-03 2492.7098
|
||
|
|
58 -247.578302 0.778E-03 0.517331 0.525E-02 0.012201 0.122E-03 2517.2644
|
||
|
|
59 -247.578191 0.772E-03 0.516663 0.520E-02 0.012183 0.122E-03 2520.9084
|
||
|
|
60 -247.578143 0.761E-03 0.516258 0.514E-02 0.012176 0.120E-03 2556.9049
|
||
|
|
61 -247.578208 0.752E-03 0.516693 0.507E-02 0.012186 0.118E-03 2560.2470
|
||
|
|
62 -247.578106 0.746E-03 0.515993 0.504E-02 0.012171 0.117E-03 2574.4128
|
||
|
|
63 -247.578053 0.736E-03 0.515651 0.497E-02 0.012161 0.116E-03 2604.7838
|
||
|
|
64 -247.578044 0.725E-03 0.515485 0.489E-02 0.012162 0.114E-03 2612.4175
|
||
|
|
65 -247.577961 0.718E-03 0.515034 0.484E-02 0.012148 0.113E-03 2621.0941
|
||
|
|
67 -247.578182 0.723E-03 0.516699 0.489E-02 0.012177 0.113E-03 2622.9963
|
||
|
|
68 -247.578234 0.714E-03 0.517149 0.484E-02 0.012183 0.111E-03 2668.8822
|
||
|
|
69 -247.578131 0.711E-03 0.516647 0.479E-02 0.012163 0.112E-03 2692.1290
|
||
|
|
70 -247.578022 0.708E-03 0.515840 0.477E-02 0.012148 0.111E-03 2694.3251
|
||
|
|
71 -247.578037 0.698E-03 0.515923 0.471E-02 0.012151 0.110E-03 2723.8574
|
||
|
|
72 -247.578144 0.697E-03 0.516791 0.472E-02 0.012164 0.109E-03 2734.5446
|
||
|
|
73 -247.578078 0.690E-03 0.516339 0.468E-02 0.012154 0.108E-03 2752.1800
|
||
|
|
74 -247.578114 0.682E-03 0.516374 0.462E-02 0.012164 0.107E-03 2798.8603
|
||
|
|
76 -247.578259 0.684E-03 0.516930 0.459E-02 0.012197 0.109E-03 2801.8687
|
||
|
|
77 -247.578219 0.676E-03 0.516659 0.454E-02 0.012191 0.107E-03 2864.9750
|
||
|
|
78 -247.578382 0.687E-03 0.517700 0.460E-02 0.012217 0.109E-03 2867.8708
|
||
|
|
79 -247.578413 0.679E-03 0.517886 0.454E-02 0.012221 0.108E-03 2872.2899
|
||
|
|
80 -247.578516 0.679E-03 0.518526 0.453E-02 0.012238 0.108E-03 2915.9546
|
||
|
|
81 -247.578551 0.671E-03 0.518613 0.447E-02 0.012247 0.107E-03 2933.4664
|
||
|
|
82 -247.578604 0.665E-03 0.519016 0.444E-02 0.012253 0.106E-03 2940.4090
|
||
|
|
84 -247.578524 0.654E-03 0.518442 0.437E-02 0.012242 0.104E-03 2982.7220
|
||
|
|
86 -247.578541 0.640E-03 0.518587 0.428E-02 0.012243 0.102E-03 3000.9520
|
||
|
|
87 -247.578483 0.635E-03 0.518207 0.425E-02 0.012234 0.101E-03 3032.6620
|
||
|
|
89 -247.578249 0.643E-03 0.516663 0.430E-02 0.012198 0.102E-03 3038.4033
|
||
|
|
90 -247.578192 0.639E-03 0.516292 0.427E-02 0.012189 0.101E-03 3073.6880
|
||
|
|
91 -247.578098 0.639E-03 0.515708 0.426E-02 0.012173 0.101E-03 3084.2792
|
||
|
|
92 -247.578035 0.635E-03 0.515235 0.424E-02 0.012164 0.101E-03 3106.2224
|
||
|
|
94 -247.577968 0.623E-03 0.514864 0.415E-02 0.012153 0.990E-04 3124.6141
|
||
|
|
95 -247.577916 0.619E-03 0.514613 0.412E-02 0.012143 0.985E-04 3141.5210
|
||
|
|
96 -247.578052 0.627E-03 0.515604 0.419E-02 0.012162 0.993E-04 3148.1700
|
||
|
|
97 -247.577973 0.626E-03 0.515038 0.419E-02 0.012150 0.990E-04 3169.7314
|
||
|
|
98 -247.578073 0.627E-03 0.515635 0.419E-02 0.012168 0.996E-04 3176.0792
|
||
|
|
100 -247.578177 0.629E-03 0.516209 0.416E-02 0.012187 0.101E-03 3193.1702
|
||
|
|
101 -247.578197 0.623E-03 0.516389 0.412E-02 0.012189 0.998E-04 3199.4755
|
||
|
|
102 -247.578039 0.635E-03 0.515360 0.419E-02 0.012164 0.102E-03 3203.1309
|
||
|
|
103 -247.577933 0.638E-03 0.514603 0.421E-02 0.012150 0.102E-03 3248.3924
|
||
|
|
104 -247.577942 0.632E-03 0.514685 0.417E-02 0.012151 0.101E-03 3263.1818
|
||
|
|
105 -247.577895 0.628E-03 0.514396 0.414E-02 0.012143 0.100E-03 3283.9074
|
||
|
|
107 -247.578025 0.623E-03 0.515185 0.410E-02 0.012164 0.996E-04 3293.0686
|
||
|
|
108 -247.577920 0.626E-03 0.514546 0.412E-02 0.012147 0.100E-03 3301.2640
|
||
|
|
109 -247.577927 0.620E-03 0.514561 0.408E-02 0.012148 0.994E-04 3305.5402
|
||
|
|
110 -247.577857 0.618E-03 0.514135 0.406E-02 0.012137 0.991E-04 3326.4584
|
||
|
|
111 -247.577870 0.613E-03 0.514236 0.403E-02 0.012139 0.982E-04 3332.9822
|
||
|
|
112 -247.577997 0.622E-03 0.515046 0.408E-02 0.012159 0.997E-04 3342.2083
|
||
|
|
113 -247.577897 0.624E-03 0.514424 0.409E-02 0.012142 0.100E-03 3368.8134
|
||
|
|
114 -247.577900 0.619E-03 0.514479 0.406E-02 0.012142 0.992E-04 3414.5848
|
||
|
|
117 -247.577841 0.607E-03 0.514011 0.399E-02 0.012135 0.971E-04 3424.3125
|
||
|
|
120 -247.577828 0.601E-03 0.513978 0.394E-02 0.012131 0.962E-04 3451.4397
|
||
|
|
121 -247.577792 0.597E-03 0.513778 0.391E-02 0.012125 0.956E-04 3470.8364
|
||
|
|
123 -247.577738 0.589E-03 0.513464 0.386E-02 0.012115 0.945E-04 3510.3932
|
||
|
|
124 -247.577764 0.585E-03 0.513670 0.384E-02 0.012119 0.938E-04 3527.0624
|
||
|
|
125 -247.577703 0.584E-03 0.513352 0.382E-02 0.012108 0.937E-04 3551.2139
|
||
|
|
126 -247.577638 0.584E-03 0.512940 0.382E-02 0.012097 0.937E-04 3594.1246
|
||
|
|
128 -247.577583 0.578E-03 0.512636 0.378E-02 0.012088 0.928E-04 3620.8097
|
||
|
|
129 -247.577620 0.575E-03 0.513002 0.377E-02 0.012091 0.921E-04 3640.0012
|
||
|
|
133 -247.577677 0.567E-03 0.513301 0.372E-02 0.012101 0.911E-04 3646.1156
|
||
|
|
134 -247.577655 0.564E-03 0.513212 0.369E-02 0.012096 0.905E-04 3657.3532
|
||
|
|
135 -247.577694 0.561E-03 0.513444 0.367E-02 0.012103 0.901E-04 3659.7287
|
||
|
|
136 -247.577737 0.558E-03 0.513720 0.365E-02 0.012110 0.896E-04 3684.1861
|
||
|
|
137 -247.577679 0.557E-03 0.513353 0.364E-02 0.012101 0.894E-04 3710.5967
|
||
|
|
138 -247.577701 0.553E-03 0.513581 0.362E-02 0.012102 0.888E-04 3722.0850
|
||
|
|
139 -247.577709 0.549E-03 0.513595 0.360E-02 0.012105 0.882E-04 3739.5648
|
||
|
|
141 -247.577709 0.542E-03 0.513646 0.355E-02 0.012104 0.869E-04 3766.6229
|
||
|
|
143 -247.577678 0.542E-03 0.513433 0.355E-02 0.012099 0.870E-04 3774.7481
|
||
|
|
144 -247.577665 0.538E-03 0.513425 0.352E-02 0.012095 0.865E-04 3796.2690
|
||
|
|
146 -247.577766 0.535E-03 0.514106 0.350E-02 0.012110 0.857E-04 3812.9304
|
||
|
|
147 -247.577779 0.531E-03 0.514279 0.348E-02 0.012110 0.852E-04 3836.3173
|
||
|
|
148 -247.577767 0.528E-03 0.514177 0.346E-02 0.012108 0.846E-04 3850.1246
|
||
|
|
149 -247.577820 0.527E-03 0.514500 0.345E-02 0.012117 0.845E-04 3853.2137
|
||
|
|
151 -247.577754 0.522E-03 0.514022 0.342E-02 0.012107 0.837E-04 3863.6860
|
||
|
|
152 -247.577712 0.520E-03 0.513731 0.341E-02 0.012101 0.833E-04 3887.9552
|
||
|
|
153 -247.577700 0.517E-03 0.513627 0.339E-02 0.012100 0.828E-04 3913.3083
|
||
|
|
155 -247.577814 0.518E-03 0.514398 0.340E-02 0.012117 0.829E-04 3931.4321
|
||
|
|
156 -247.577822 0.514E-03 0.514454 0.338E-02 0.012118 0.823E-04 3943.3286
|
||
|
|
157 -247.577792 0.510E-03 0.514275 0.335E-02 0.012114 0.817E-04 3946.1483
|
||
|
|
158 -247.577759 0.508E-03 0.514085 0.334E-02 0.012107 0.814E-04 3973.9950
|
||
|
|
160 -247.577810 0.503E-03 0.514527 0.331E-02 0.012113 0.805E-04 3996.0597
|
||
|
|
161 -247.577810 0.500E-03 0.514562 0.329E-02 0.012112 0.800E-04 3998.5110
|
||
|
|
163 -247.577723 0.498E-03 0.514025 0.327E-02 0.012098 0.797E-04 4018.4263
|
||
|
|
165 -247.577820 0.498E-03 0.514758 0.328E-02 0.012111 0.794E-04 4041.1202
|
||
|
|
167 -247.577792 0.492E-03 0.514616 0.324E-02 0.012106 0.785E-04 4057.9188
|
||
|
|
168 -247.577846 0.492E-03 0.514933 0.324E-02 0.012115 0.786E-04 4065.1469
|
||
|
|
170 -247.577820 0.487E-03 0.514833 0.321E-02 0.012109 0.779E-04 4080.6678
|
||
|
|
171 -247.577811 0.485E-03 0.514773 0.319E-02 0.012108 0.775E-04 4101.0626
|
||
|
|
172 -247.577822 0.482E-03 0.514844 0.317E-02 0.012109 0.771E-04 4115.2827
|
||
|
|
173 -247.577857 0.481E-03 0.515105 0.316E-02 0.012114 0.768E-04 4120.2758
|
||
|
|
174 -247.577825 0.479E-03 0.514916 0.315E-02 0.012109 0.766E-04 4140.5819
|
||
|
|
175 -247.577769 0.480E-03 0.514540 0.316E-02 0.012100 0.766E-04 4157.8306
|
||
|
|
176 -247.577799 0.478E-03 0.514693 0.314E-02 0.012106 0.764E-04 4166.3414
|
||
|
|
177 -247.577730 0.480E-03 0.514246 0.316E-02 0.012095 0.768E-04 4185.1832
|
||
|
|
181 -247.577697 0.485E-03 0.514044 0.317E-02 0.012090 0.782E-04 4209.1721
|
||
|
|
182 -247.577642 0.486E-03 0.513673 0.317E-02 0.012081 0.783E-04 4218.4364
|
||
|
|
184 -247.577712 0.483E-03 0.514064 0.315E-02 0.012094 0.779E-04 4230.2691
|
||
|
|
186 -247.577719 0.478E-03 0.514133 0.312E-02 0.012095 0.771E-04 4233.6346
|
||
|
|
187 -247.577753 0.476E-03 0.514324 0.311E-02 0.012101 0.769E-04 4239.0684
|
||
|
|
188 -247.577769 0.474E-03 0.514451 0.309E-02 0.012103 0.765E-04 4262.4812
|
||
|
|
190 -247.577707 0.471E-03 0.514018 0.308E-02 0.012093 0.760E-04 4281.9275
|
||
|
|
192 -247.577677 0.467E-03 0.513836 0.305E-02 0.012089 0.753E-04 4287.4207
|
||
|
|
193 -247.577618 0.468E-03 0.513490 0.305E-02 0.012078 0.756E-04 4303.0049
|
||
|
|
194 -247.577576 0.468E-03 0.513218 0.305E-02 0.012071 0.755E-04 4318.5091
|
||
|
|
195 -247.577559 0.466E-03 0.513119 0.304E-02 0.012068 0.752E-04 4328.6774
|
||
|
|
198 -247.577575 0.461E-03 0.513299 0.301E-02 0.012069 0.745E-04 4354.3946
|
||
|
|
199 -247.577600 0.460E-03 0.513446 0.300E-02 0.012073 0.742E-04 4366.7010
|
||
|
|
200 -247.577605 0.457E-03 0.513544 0.298E-02 0.012072 0.739E-04 4375.6323
|
||
|
|
204 -247.577645 0.452E-03 0.513809 0.295E-02 0.012078 0.731E-04 4378.9401
|
||
|
|
206 -247.577675 0.449E-03 0.514016 0.293E-02 0.012082 0.725E-04 4390.5614
|
||
|
|
207 -247.577686 0.447E-03 0.514080 0.291E-02 0.012084 0.721E-04 4414.5416
|
||
|
|
212 -247.577613 0.442E-03 0.513697 0.289E-02 0.012071 0.714E-04 4427.5065
|
||
|
|
215 -247.577616 0.436E-03 0.513712 0.285E-02 0.012071 0.704E-04 4437.6084
|
||
|
|
216 -247.577658 0.436E-03 0.513947 0.285E-02 0.012078 0.705E-04 4455.5646
|
||
|
|
218 -247.577794 0.447E-03 0.514857 0.293E-02 0.012100 0.721E-04 4465.9901
|
||
|
|
219 -247.577810 0.446E-03 0.514908 0.291E-02 0.012103 0.719E-04 4479.1431
|
||
|
|
221 -247.577750 0.444E-03 0.514547 0.290E-02 0.012093 0.716E-04 4489.3028
|
||
|
|
223 -247.577718 0.442E-03 0.514341 0.288E-02 0.012088 0.713E-04 4492.4342
|
||
|
|
224 -247.577700 0.440E-03 0.514180 0.288E-02 0.012086 0.710E-04 4496.4337
|
||
|
|
226 -247.577661 0.437E-03 0.513937 0.285E-02 0.012080 0.704E-04 4513.0297
|
||
|
|
228 -247.577706 0.440E-03 0.514183 0.287E-02 0.012088 0.711E-04 4526.8591
|
||
|
|
229 -247.577702 0.439E-03 0.514137 0.286E-02 0.012088 0.707E-04 4535.8666
|
||
|
|
230 -247.577733 0.438E-03 0.514384 0.286E-02 0.012092 0.705E-04 4540.0970
|
||
|
|
231 -247.577702 0.437E-03 0.514229 0.285E-02 0.012086 0.705E-04 4553.8907
|
||
|
|
232 -247.577652 0.438E-03 0.513885 0.286E-02 0.012079 0.706E-04 4577.6028
|
||
|
|
234 -247.577705 0.436E-03 0.514194 0.284E-02 0.012087 0.704E-04 4581.6468
|
||
|
|
237 -247.577761 0.433E-03 0.514523 0.282E-02 0.012097 0.700E-04 4597.9218
|
||
|
|
240 -247.577754 0.428E-03 0.514499 0.278E-02 0.012096 0.694E-04 4612.8723
|
||
|
|
243 -247.577743 0.424E-03 0.514545 0.276E-02 0.012092 0.686E-04 4623.4974
|
||
|
|
244 -247.577784 0.424E-03 0.514785 0.275E-02 0.012099 0.687E-04 4626.6160
|
||
|
|
245 -247.577748 0.424E-03 0.514574 0.275E-02 0.012092 0.687E-04 4634.3964
|
||
|
|
248 -247.577686 0.421E-03 0.514217 0.273E-02 0.012082 0.683E-04 4640.3131
|
||
|
|
250 -247.577699 0.418E-03 0.514343 0.271E-02 0.012082 0.679E-04 4645.6962
|
||
|
|
251 -247.577678 0.417E-03 0.514201 0.271E-02 0.012079 0.677E-04 4685.0894
|
||
|
|
253 -247.577697 0.415E-03 0.514367 0.270E-02 0.012081 0.674E-04 4686.9151
|
||
|
|
255 -247.577642 0.413E-03 0.513988 0.268E-02 0.012073 0.671E-04 4689.3792
|
||
|
|
257 -247.577611 0.411E-03 0.513800 0.266E-02 0.012068 0.667E-04 4692.0537
|
||
|
|
258 -247.577592 0.410E-03 0.513659 0.265E-02 0.012065 0.665E-04 4706.6966
|
||
|
|
259 -247.577574 0.408E-03 0.513533 0.265E-02 0.012063 0.663E-04 4732.4016
|
||
|
|
263 -247.577596 0.402E-03 0.513623 0.261E-02 0.012067 0.653E-04 4749.9424
|
||
|
|
266 -247.577611 0.400E-03 0.513695 0.259E-02 0.012069 0.650E-04 4768.6254
|
||
|
|
268 -247.577546 0.400E-03 0.513258 0.259E-02 0.012059 0.650E-04 4771.1862
|
||
|
|
269 -247.577535 0.399E-03 0.513180 0.258E-02 0.012057 0.647E-04 4794.9202
|
||
|
|
272 -247.577571 0.396E-03 0.513402 0.256E-02 0.012063 0.644E-04 4813.3913
|
||
|
|
277 -247.577480 0.392E-03 0.512793 0.254E-02 0.012049 0.637E-04 4820.9792
|
||
|
|
278 -247.577485 0.391E-03 0.512823 0.253E-02 0.012050 0.635E-04 4847.4592
|
||
|
|
283 -247.577460 0.394E-03 0.512700 0.255E-02 0.012045 0.639E-04 4855.6448
|
||
|
|
284 -247.577438 0.392E-03 0.512500 0.254E-02 0.012043 0.638E-04 4870.9613
|
||
|
|
288 -247.577456 0.390E-03 0.512645 0.253E-02 0.012045 0.634E-04 4905.9591
|
||
|
|
294 -247.577477 0.385E-03 0.512812 0.249E-02 0.012048 0.626E-04 4914.4885
|
||
|
|
296 -247.577492 0.385E-03 0.512967 0.249E-02 0.012049 0.625E-04 4920.9350
|
||
|
|
297 -247.577475 0.384E-03 0.512855 0.248E-02 0.012047 0.623E-04 5090.7094
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.205574191826722E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.969360 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9464.771603 s ] [ CPU TIME: 316489.485009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885986
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.969368 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9466.495134 s ] [ CPU TIME: 316491.208360 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885986
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9511.874503 s ] [ CPU TIME: 321376.781457 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9511.887880 s ] [ CPU TIME: 321378.484430 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Summary at N_det = 83886080
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.50043088
|
||
|
|
# PT2 -0.07709572 0.00038158
|
||
|
|
# rPT2 -0.07617735 0.00037704
|
||
|
|
#
|
||
|
|
# E+PT2 -247.57752661 0.00038158
|
||
|
|
# E+rPT2 -247.57660823 0.00037704
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 83886080
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.961267921170239E-003
|
||
|
|
E = -247.500430882962
|
||
|
|
Variance = 0.513157527642437 +/- 2.467177302915850E-003
|
||
|
|
PT norm = 0.109798642606670 +/- 2.822481415196119E-004
|
||
|
|
PT2 = -7.709572450689872E-002 +/- 3.815830631137156E-004
|
||
|
|
rPT2 = -7.617735003486094E-002 +/- 3.770375951728279E-004
|
||
|
|
E+PT2 = -247.577526607469 +/- 3.815830631137156E-004
|
||
|
|
E+rPT2 = -247.576608232997 +/- 3.770375951728279E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9511.899536 s ] [ CPU TIME: 321379.964136 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 = 206.521977569841
|
||
|
|
Ven = -988.949552976146
|
||
|
|
Vee = 287.613615055780
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.313529467563
|
||
|
|
|
||
|
|
|
||
|
|
Wall time: 2:42:53
|
||
|
|
|