2028 lines
149 KiB
Plaintext
2028 lines
149 KiB
Plaintext
Master : irene4519
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Slaves : irene4522,irene4529,irene4536,irene4537,irene4532,irene4530,irene4533,irene4538,irene4534,irene4524,irene4526,irene4520,irene4527,irene4523,irene4528,irene4531,irene4525,irene4521,irene4539
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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 imidazole
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:50:12
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : imidazole
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Task server running : tcp://10.131.2.198:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.029313 s ] <<<<< ..
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* mo_num 90
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MO map initialized: 8386560
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016247 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047967 s ] [ CPU TIME: 0.727410 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092528 s ] [ CPU TIME: 6.389802 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096269 s ] [ CPU TIME: 6.865567 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098323 s ] [ CPU TIME: 7.126593 s ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102782 s ] [ CPU TIME: 7.686960 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103614 s ] [ CPU TIME: 7.792828 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104399 s ] [ CPU TIME: 7.891928 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114119 s ] [ CPU TIME: 9.092359 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118711 s ] [ CPU TIME: 9.657665 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123525 s ] [ CPU TIME: 10.211087 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126418 s ] [ CPU TIME: 10.578667 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129623 s ] [ CPU TIME: 10.979752 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193209 s ] [ CPU TIME: 15.126835 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196230 s ] [ CPU TIME: 15.388848 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.263569 s ] [ CPU TIME: 23.927324 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.273944 s ] [ CPU TIME: 25.244942 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019745 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.283467 s ] [ CPU TIME: 26.455723 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 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0026 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 67.8052654266357 MB
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Number of AO integrals : 5517294
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cpu time : 249.890918000000 s
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wall time : 2.22791886329651 s ( x 112.163383557987 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109924 GB ] [ VIRT MEM : 8.891335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.329836 s ] [ CPU TIME: 257.497356 s ] <<<<< ..
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Read mo_coef
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Buffers : 25.31765 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.625580 GB ] [ VIRT MEM : 11.244293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.393849 s ] [ CPU TIME: 263.976363 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.625580 GB ] [ VIRT MEM : 11.244293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.394844 s ] [ CPU TIME: 264.106328 s ] <<<<< ..
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22.10526 % in 2.14483499526978 s 28.5075111389160 MB
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Molecular integrals provided:
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Size of MO map 72.0814247131348 MB
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Number of MO integrals: 4410453
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cpu time : 260.475099000000 s
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wall time : 2.66239213943481 s ( x 97.8349864927467 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.222874 s ] [ CPU TIME: 541.976803 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.224177 s ] [ CPU TIME: 541.977295 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.229475 s ] [ CPU TIME: 541.978309 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.230173 s ] [ CPU TIME: 541.978558 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 2.828705 GB ] [ VIRT MEM : 11.913101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 168.722939 s ] [ CPU TIME: 2211.030106 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.950286 s ] [ CPU TIME: 2633.603976 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.956274 s ] [ CPU TIME: 2633.604258 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.957172 s ] [ CPU TIME: 2633.604501 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1101355
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* Number of unique beta determinants 1101566
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.773918 s ] [ CPU TIME: 4017.438466 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.777627 s ] [ CPU TIME: 4017.772585 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.781368 s ] [ CPU TIME: 4018.106341 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.287560 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.862987 s ] [ CPU TIME: 4028.391825 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.287704 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.934460 s ] [ CPU TIME: 4037.513689 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.287704 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.942347 s ] [ CPU TIME: 4038.516258 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.290604 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 218.985558 s ] [ CPU TIME: 4044.046088 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.256763 s ] [ CPU TIME: 39652.622687 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.256929 s ] [ CPU TIME: 39652.622826 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043495712126
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.259812 s ] [ CPU TIME: 39652.623106 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 14.747055 GB ] [ VIRT MEM : 28.431313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 574.786505 s ] [ CPU TIME: 39724.777221 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.747173 GB ] [ VIRT MEM : 28.431313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 576.046259 s ] [ CPU TIME: 39776.928198 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.108779 s ] [ CPU TIME: 39976.444837 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.112847 s ] [ CPU TIME: 39976.445170 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.140855 s ] [ CPU TIME: 39976.445421 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.144821 s ] [ CPU TIME: 39976.445661 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.184978 s ] [ CPU TIME: 39976.445960 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.186372 s ] [ CPU TIME: 39976.446235 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.188238 s ] [ CPU TIME: 39976.446512 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.343934 s ] [ CPU TIME: 39976.446895 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 15.245209 GB ] [ VIRT MEM : 28.393936 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.461988 s ] [ CPU TIME: 39982.778135 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.495152 GB ] [ VIRT MEM : 29.768940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 579.804763 s ] [ CPU TIME: 40007.047311 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 580.128356 s ] [ CPU TIME: 40048.437625 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 580.149978 s ] [ CPU TIME: 40051.188224 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 580.169946 s ] [ CPU TIME: 40053.724122 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 580.181819 s ] [ CPU TIME: 40055.233191 s ] <<<<< ..
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.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 580.182112 s ] [ CPU TIME: 40055.270445 s ] <<<<< ..
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Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 128
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* Memory(Gb) 64.53219082579017
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -225.5369973465 0.005500 0.633E-10
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1 -225.5369973466 0.005500 0.196E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.483170 GB ] [ VIRT MEM : 87.983051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1296.595581 s ] [ CPU TIME: 110795.412642 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.295612 GB ] [ VIRT MEM : 31.264282 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1297.845995 s ] [ CPU TIME: 110796.660241 s ] <<<<< ..
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* Energy of state 1 -225.5369973466422
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* S^2 of state 1 0.5500053716501027E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 15.725368 GB ] [ VIRT MEM : 29.546505 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1547.721956 s ] [ CPU TIME: 112890.626370 s ] <<<<< ..
|
|
|
|
* Number of generators 41942987
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.444187 GB ] [ VIRT MEM : 31.437141 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1549.113668 s ] [ CPU TIME: 112898.448951 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.762585 GB ] [ VIRT MEM : 31.780895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1549.435097 s ] [ CPU TIME: 112939.568194 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.762585 GB ] [ VIRT MEM : 31.780895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1549.436115 s ] [ CPU TIME: 112939.701716 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.417561 GB ] [ VIRT MEM : 27.475330 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1560.835013 s ] [ CPU TIME: 113372.400688 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942987
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 21.049988 GB ] [ VIRT MEM : 33.287857 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1563.367230 s ] [ CPU TIME: 113399.344573 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -225.5369973466422
|
|
|
|
.. >>>>> [ RES MEM : 24.968361 GB ] [ VIRT MEM : 37.510365 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1582.102397 s ] [ CPU TIME: 115473.650725 s ] <<<<< ..
|
|
|
|
* Number of generators 41942987
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 24.968361 GB ] [ VIRT MEM : 37.510365 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1582.996073 s ] [ CPU TIME: 115474.544175 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942987
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 43094433
|
|
* Number of fragmented tasks 29638
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 36.65960689444095
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
Active MOs:
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 45.272720 GB ] [ VIRT MEM : 68.914333 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1688.341587 s ] [ CPU TIME: 117047.769451 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 66.871716 GB ] [ VIRT MEM : 82.654858 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1705.401303 s ] [ CPU TIME: 118600.126078 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 66.874695 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1705.405978 s ] [ CPU TIME: 118600.267238 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 66.879597 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1705.413853 s ] [ CPU TIME: 118600.503770 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 66.879936 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1705.414518 s ] [ CPU TIME: 118600.524000 s ] <<<<< ..
|
|
|
|
3 -225.605718 0.306E-02 0.464330 0.161E-01 0.010532 0.564E-03 1106.1486
|
|
4 -225.604133 0.269E-02 0.452310 0.170E-01 0.010332 0.437E-03 1401.6749
|
|
5 -225.602497 0.267E-02 0.441459 0.172E-01 0.010079 0.426E-03 1618.6588
|
|
6 -225.602948 0.220E-02 0.443036 0.140E-01 0.010181 0.360E-03 1905.5150
|
|
7 -225.602857 0.185E-02 0.441024 0.119E-01 0.010195 0.302E-03 2166.0640
|
|
8 -225.602825 0.159E-02 0.440328 0.102E-01 0.010201 0.260E-03 2425.4774
|
|
9 -225.602646 0.140E-02 0.440170 0.898E-02 0.010154 0.233E-03 2667.6626
|
|
10 -225.602478 0.126E-02 0.438777 0.813E-02 0.010135 0.208E-03 2743.4933
|
|
11 -225.602177 0.118E-02 0.437029 0.755E-02 0.010083 0.195E-03 2825.9089
|
|
12 -225.602502 0.113E-02 0.437868 0.693E-02 0.010163 0.195E-03 3027.2685
|
|
13 -225.602318 0.105E-02 0.436049 0.660E-02 0.010150 0.180E-03 3144.7899
|
|
14 -225.602688 0.104E-02 0.438406 0.656E-02 0.010207 0.176E-03 3346.7693
|
|
15 -225.602140 0.112E-02 0.434725 0.718E-02 0.010120 0.186E-03 3516.8070
|
|
17 -225.601643 0.109E-02 0.431581 0.706E-02 0.010035 0.180E-03 3589.7119
|
|
18 -225.601931 0.107E-02 0.433514 0.693E-02 0.010079 0.175E-03 3757.0183
|
|
19 -225.601750 0.103E-02 0.432490 0.664E-02 0.010047 0.169E-03 3937.6637
|
|
20 -225.602114 0.104E-02 0.435386 0.695E-02 0.010093 0.167E-03 4179.5232
|
|
21 -225.602138 0.989E-03 0.435533 0.661E-02 0.010097 0.159E-03 4203.0124
|
|
22 -225.602341 0.965E-03 0.437297 0.653E-02 0.010120 0.153E-03 4313.2339
|
|
23 -225.602297 0.923E-03 0.437160 0.624E-02 0.010108 0.147E-03 4394.8533
|
|
24 -225.601832 0.100E-02 0.433946 0.680E-02 0.010040 0.156E-03 4521.9853
|
|
25 -225.601718 0.966E-03 0.433137 0.657E-02 0.010023 0.151E-03 4613.4271
|
|
26 -225.601664 0.929E-03 0.432509 0.634E-02 0.010020 0.145E-03 4637.5217
|
|
27 -225.602051 0.976E-03 0.435388 0.676E-02 0.010075 0.150E-03 4865.8689
|
|
28 -225.602187 0.949E-03 0.435951 0.652E-02 0.010104 0.147E-03 5083.4380
|
|
29 -225.602200 0.915E-03 0.436216 0.630E-02 0.010102 0.142E-03 5243.5737
|
|
30 -225.601950 0.919E-03 0.434583 0.630E-02 0.010063 0.143E-03 5427.4566
|
|
31 -225.601733 0.915E-03 0.433429 0.620E-02 0.010026 0.143E-03 5467.2612
|
|
32 -225.601630 0.892E-03 0.432715 0.604E-02 0.010014 0.139E-03 5640.2876
|
|
33 -225.601459 0.881E-03 0.431729 0.594E-02 0.009985 0.138E-03 5716.9947
|
|
34 -225.601274 0.875E-03 0.430432 0.590E-02 0.009957 0.137E-03 5949.6604
|
|
35 -225.601199 0.855E-03 0.429814 0.579E-02 0.009947 0.133E-03 5988.3541
|
|
36 -225.600975 0.861E-03 0.428239 0.585E-02 0.009914 0.134E-03 6099.6931
|
|
37 -225.600909 0.840E-03 0.427806 0.570E-02 0.009904 0.130E-03 6125.8276
|
|
38 -225.600909 0.819E-03 0.427866 0.557E-02 0.009903 0.127E-03 6146.8323
|
|
39 -225.600929 0.798E-03 0.427738 0.543E-02 0.009911 0.124E-03 6231.7217
|
|
40 -225.600912 0.778E-03 0.427674 0.529E-02 0.009908 0.121E-03 6328.7478
|
|
41 -225.600932 0.759E-03 0.427742 0.516E-02 0.009912 0.118E-03 6509.4149
|
|
42 -225.601315 0.833E-03 0.430256 0.562E-02 0.009973 0.130E-03 6638.4713
|
|
43 -225.601333 0.813E-03 0.430186 0.549E-02 0.009980 0.127E-03 6832.5645
|
|
44 -225.601253 0.798E-03 0.429687 0.538E-02 0.009966 0.125E-03 6842.1398
|
|
45 -225.601312 0.783E-03 0.430084 0.528E-02 0.009976 0.122E-03 6932.6329
|
|
46 -225.601234 0.767E-03 0.429452 0.518E-02 0.009966 0.120E-03 6944.7566
|
|
47 -225.601252 0.751E-03 0.429420 0.507E-02 0.009973 0.117E-03 7119.2287
|
|
48 -225.601195 0.737E-03 0.429025 0.498E-02 0.009964 0.115E-03 7138.7275
|
|
49 -225.601323 0.733E-03 0.429776 0.492E-02 0.009986 0.115E-03 7210.8837
|
|
50 -225.601302 0.719E-03 0.429567 0.483E-02 0.009984 0.113E-03 7352.3405
|
|
51 -225.601198 0.712E-03 0.428989 0.477E-02 0.009966 0.112E-03 7390.1274
|
|
52 -225.601269 0.703E-03 0.429411 0.470E-02 0.009979 0.111E-03 7484.9203
|
|
53 -225.601362 0.696E-03 0.430016 0.465E-02 0.009993 0.109E-03 7504.2347
|
|
54 -225.601278 0.688E-03 0.429393 0.461E-02 0.009982 0.108E-03 7577.2407
|
|
55 -225.601174 0.683E-03 0.428627 0.459E-02 0.009967 0.107E-03 7665.2092
|
|
57 -225.601183 0.660E-03 0.428744 0.443E-02 0.009966 0.103E-03 7708.8038
|
|
58 -225.601099 0.652E-03 0.428223 0.438E-02 0.009952 0.102E-03 7771.6860
|
|
59 -225.601233 0.655E-03 0.428884 0.435E-02 0.009978 0.104E-03 7783.6075
|
|
60 -225.601250 0.644E-03 0.428965 0.428E-02 0.009981 0.102E-03 7809.8872
|
|
61 -225.601195 0.636E-03 0.428654 0.422E-02 0.009971 0.101E-03 7893.4061
|
|
62 -225.601081 0.636E-03 0.427824 0.423E-02 0.009955 0.101E-03 7933.0709
|
|
63 -225.601138 0.628E-03 0.428277 0.419E-02 0.009962 0.992E-04 8053.6141
|
|
64 -225.601164 0.619E-03 0.428544 0.413E-02 0.009964 0.976E-04 8057.4251
|
|
65 -225.601139 0.610E-03 0.428359 0.407E-02 0.009961 0.962E-04 8067.1978
|
|
66 -225.601257 0.612E-03 0.429237 0.411E-02 0.009977 0.961E-04 8095.2600
|
|
67 -225.601265 0.602E-03 0.429302 0.404E-02 0.009978 0.944E-04 8136.4958
|
|
68 -225.601202 0.596E-03 0.428847 0.401E-02 0.009969 0.935E-04 8208.7749
|
|
69 -225.601181 0.588E-03 0.428708 0.395E-02 0.009965 0.922E-04 8273.0382
|
|
70 -225.601230 0.581E-03 0.429039 0.391E-02 0.009972 0.911E-04 8295.7621
|
|
71 -225.601283 0.576E-03 0.429507 0.388E-02 0.009978 0.901E-04 8421.5461
|
|
73 -225.601164 0.568E-03 0.428859 0.383E-02 0.009957 0.890E-04 8424.6301
|
|
74 -225.601166 0.560E-03 0.428863 0.378E-02 0.009958 0.878E-04 8554.0962
|
|
75 -225.601200 0.554E-03 0.428922 0.373E-02 0.009966 0.870E-04 8586.2141
|
|
76 -225.601104 0.555E-03 0.428238 0.374E-02 0.009952 0.869E-04 8624.0787
|
|
77 -225.601155 0.550E-03 0.428529 0.371E-02 0.009961 0.863E-04 8753.2505
|
|
78 -225.601256 0.553E-03 0.429139 0.371E-02 0.009979 0.869E-04 8776.5960
|
|
79 -225.601241 0.546E-03 0.429042 0.366E-02 0.009976 0.858E-04 8806.6600
|
|
80 -225.601285 0.541E-03 0.429225 0.362E-02 0.009985 0.852E-04 8910.7563
|
|
81 -225.601377 0.542E-03 0.429907 0.364E-02 0.009998 0.852E-04 8947.5240
|
|
82 -225.601361 0.535E-03 0.429777 0.360E-02 0.009996 0.842E-04 9038.9407
|
|
83 -225.601287 0.534E-03 0.429228 0.360E-02 0.009986 0.839E-04 9048.2274
|
|
84 -225.601337 0.530E-03 0.429655 0.358E-02 0.009991 0.830E-04 9103.5943
|
|
85 -225.601444 0.536E-03 0.430335 0.361E-02 0.010008 0.839E-04 9136.7310
|
|
86 -225.601415 0.531E-03 0.430084 0.358E-02 0.010005 0.830E-04 9195.1044
|
|
87 -225.601408 0.525E-03 0.429979 0.354E-02 0.010006 0.821E-04 9274.8929
|
|
88 -225.601332 0.524E-03 0.429460 0.354E-02 0.009994 0.820E-04 9289.4758
|
|
89 -225.601315 0.519E-03 0.429282 0.350E-02 0.009992 0.811E-04 9295.9836
|
|
90 -225.601387 0.518E-03 0.429768 0.350E-02 0.010003 0.809E-04 9320.1813
|
|
91 -225.601419 0.513E-03 0.430000 0.346E-02 0.010008 0.801E-04 9437.0346
|
|
92 -225.601351 0.512E-03 0.429516 0.346E-02 0.009998 0.799E-04 9477.3134
|
|
93 -225.601481 0.520E-03 0.430364 0.352E-02 0.010018 0.809E-04 9534.3625
|
|
94 -225.601440 0.516E-03 0.430130 0.349E-02 0.010010 0.804E-04 9544.6772
|
|
95 -225.601343 0.520E-03 0.429517 0.351E-02 0.009995 0.810E-04 9565.6064
|
|
96 -225.601221 0.529E-03 0.428674 0.357E-02 0.009977 0.822E-04 9645.0253
|
|
97 -225.601165 0.526E-03 0.428269 0.356E-02 0.009968 0.818E-04 9684.1637
|
|
98 -225.601145 0.521E-03 0.428137 0.352E-02 0.009966 0.810E-04 9730.4038
|
|
100 -225.601063 0.523E-03 0.427522 0.353E-02 0.009954 0.811E-04 9777.7612
|
|
101 -225.601002 0.521E-03 0.427110 0.352E-02 0.009945 0.809E-04 9794.8811
|
|
102 -225.601028 0.517E-03 0.427203 0.349E-02 0.009951 0.803E-04 9806.8303
|
|
103 -225.601077 0.514E-03 0.427575 0.348E-02 0.009958 0.798E-04 9899.2347
|
|
104 -225.601119 0.511E-03 0.427818 0.345E-02 0.009964 0.793E-04 9923.0277
|
|
105 -225.601106 0.507E-03 0.427744 0.342E-02 0.009962 0.788E-04 10017.2288
|
|
106 -225.601084 0.503E-03 0.427611 0.339E-02 0.009959 0.781E-04 10043.8319
|
|
107 -225.601130 0.500E-03 0.427914 0.338E-02 0.009966 0.777E-04 10068.2917
|
|
109 -225.601135 0.492E-03 0.427838 0.332E-02 0.009970 0.766E-04 10120.7757
|
|
110 -225.601145 0.488E-03 0.427935 0.329E-02 0.009971 0.759E-04 10126.7402
|
|
111 -225.601123 0.484E-03 0.427771 0.326E-02 0.009968 0.752E-04 10205.4615
|
|
112 -225.601185 0.483E-03 0.428166 0.326E-02 0.009978 0.752E-04 10244.4044
|
|
113 -225.601208 0.480E-03 0.428414 0.324E-02 0.009979 0.745E-04 10296.5604
|
|
114 -225.601156 0.479E-03 0.428110 0.324E-02 0.009971 0.744E-04 10347.5638
|
|
115 -225.601176 0.476E-03 0.428235 0.321E-02 0.009974 0.738E-04 10375.3723
|
|
116 -225.601151 0.472E-03 0.428067 0.319E-02 0.009970 0.732E-04 10380.0354
|
|
117 -225.601191 0.470E-03 0.428241 0.317E-02 0.009978 0.731E-04 10419.7999
|
|
118 -225.601197 0.466E-03 0.428281 0.314E-02 0.009979 0.725E-04 10451.8362
|
|
119 -225.601242 0.464E-03 0.428608 0.313E-02 0.009986 0.722E-04 10457.3002
|
|
120 -225.601216 0.461E-03 0.428427 0.311E-02 0.009982 0.718E-04 10535.9039
|
|
121 -225.601368 0.482E-03 0.429405 0.324E-02 0.010006 0.751E-04 10583.5651
|
|
122 -225.601343 0.478E-03 0.429243 0.321E-02 0.010002 0.746E-04 10607.1802
|
|
123 -225.601375 0.476E-03 0.429407 0.319E-02 0.010008 0.743E-04 10662.0828
|
|
124 -225.601373 0.472E-03 0.429419 0.317E-02 0.010007 0.737E-04 10738.5257
|
|
125 -225.601451 0.474E-03 0.429963 0.319E-02 0.010018 0.740E-04 10791.0442
|
|
126 -225.601502 0.473E-03 0.430368 0.319E-02 0.010025 0.737E-04 10826.5725
|
|
127 -225.601493 0.470E-03 0.430238 0.317E-02 0.010025 0.730E-04 10834.1681
|
|
128 -225.601457 0.467E-03 0.430060 0.315E-02 0.010018 0.728E-04 10911.2511
|
|
129 -225.601486 0.465E-03 0.430231 0.313E-02 0.010023 0.723E-04 10921.5889
|
|
130 -225.601462 0.462E-03 0.430075 0.311E-02 0.010019 0.719E-04 10954.9192
|
|
131 -225.601483 0.459E-03 0.430156 0.308E-02 0.010023 0.715E-04 10993.2149
|
|
132 -225.601564 0.462E-03 0.430626 0.310E-02 0.010037 0.723E-04 11037.6279
|
|
133 -225.601561 0.459E-03 0.430662 0.307E-02 0.010036 0.718E-04 11044.4010
|
|
134 -225.601565 0.455E-03 0.430607 0.305E-02 0.010038 0.713E-04 11083.7938
|
|
135 -225.601532 0.453E-03 0.430394 0.304E-02 0.010033 0.709E-04 11124.6180
|
|
136 -225.601521 0.450E-03 0.430290 0.302E-02 0.010032 0.704E-04 11163.8856
|
|
137 -225.601601 0.450E-03 0.430923 0.302E-02 0.010042 0.705E-04 11231.3592
|
|
139 -225.601612 0.444E-03 0.431061 0.298E-02 0.010042 0.696E-04 11288.1798
|
|
141 -225.601674 0.440E-03 0.431396 0.295E-02 0.010053 0.691E-04 11328.6861
|
|
142 -225.601591 0.445E-03 0.430780 0.299E-02 0.010041 0.695E-04 11364.3959
|
|
143 -225.601577 0.442E-03 0.430741 0.297E-02 0.010038 0.691E-04 11398.1369
|
|
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|
|
1362 -225.601057 0.141E-03 0.426923 0.929E-03 0.009969 0.223E-04 25679.6813
|
|
1367 -225.601053 0.140E-03 0.426903 0.924E-03 0.009968 0.222E-04 25701.2546
|
|
1368 -225.601052 0.140E-03 0.426902 0.923E-03 0.009968 0.222E-04 25709.2760
|
|
1371 -225.601058 0.140E-03 0.426941 0.923E-03 0.009969 0.222E-04 25732.5063
|
|
1374 -225.601060 0.140E-03 0.426953 0.922E-03 0.009969 0.222E-04 25756.6379
|
|
1375 -225.601057 0.140E-03 0.426934 0.922E-03 0.009969 0.222E-04 25769.8120
|
|
1378 -225.601051 0.139E-03 0.426891 0.920E-03 0.009968 0.221E-04 25793.9848
|
|
1379 -225.601051 0.139E-03 0.426882 0.920E-03 0.009968 0.221E-04 25803.4680
|
|
1380 -225.601049 0.139E-03 0.426871 0.919E-03 0.009968 0.221E-04 25808.3604
|
|
1381 -225.601055 0.139E-03 0.426903 0.919E-03 0.009969 0.221E-04 25814.3494
|
|
1382 -225.601061 0.139E-03 0.426942 0.919E-03 0.009970 0.221E-04 25820.9786
|
|
1386 -225.601070 0.139E-03 0.427007 0.918E-03 0.009971 0.221E-04 25843.5143
|
|
1387 -225.601072 0.139E-03 0.427024 0.918E-03 0.009971 0.221E-04 25863.2826
|
|
1390 -225.601063 0.139E-03 0.426959 0.916E-03 0.009970 0.220E-04 25874.6320
|
|
1395 -225.601054 0.138E-03 0.426907 0.914E-03 0.009968 0.220E-04 25891.6101
|
|
1396 -225.601054 0.138E-03 0.426906 0.913E-03 0.009968 0.219E-04 25913.2127
|
|
1399 -225.601061 0.138E-03 0.426963 0.912E-03 0.009969 0.219E-04 25924.1847
|
|
1400 -225.601063 0.138E-03 0.426973 0.911E-03 0.009969 0.219E-04 25935.7421
|
|
1406 -225.601082 0.138E-03 0.427096 0.911E-03 0.009972 0.219E-04 25976.5470
|
|
1409 -225.601086 0.138E-03 0.427119 0.911E-03 0.009973 0.219E-04 25982.2976
|
|
1411 -225.601080 0.138E-03 0.427077 0.910E-03 0.009972 0.219E-04 25987.5730
|
|
1414 -225.601078 0.138E-03 0.427065 0.909E-03 0.009972 0.219E-04 26010.6119
|
|
1417 -225.601081 0.137E-03 0.427082 0.907E-03 0.009972 0.218E-04 26030.5896
|
|
1419 -225.601081 0.137E-03 0.427083 0.907E-03 0.009972 0.218E-04 26040.6888
|
|
1420 -225.601081 0.137E-03 0.427086 0.907E-03 0.009972 0.218E-04 26055.2235
|
|
1425 -225.601069 0.137E-03 0.427013 0.905E-03 0.009970 0.218E-04 26077.2354
|
|
1428 -225.601067 0.137E-03 0.426999 0.905E-03 0.009970 0.218E-04 26088.3628
|
|
1429 -225.601060 0.137E-03 0.426956 0.905E-03 0.009969 0.218E-04 26102.8504
|
|
1431 -225.601059 0.137E-03 0.426947 0.904E-03 0.009969 0.217E-04 26130.8612
|
|
1436 -225.601047 0.137E-03 0.426868 0.902E-03 0.009967 0.217E-04 26163.4101
|
|
1442 -225.601047 0.136E-03 0.426875 0.899E-03 0.009967 0.216E-04 26173.7328
|
|
1446 -225.601042 0.136E-03 0.426859 0.898E-03 0.009966 0.216E-04 26195.1956
|
|
1447 -225.601036 0.136E-03 0.426813 0.898E-03 0.009965 0.216E-04 26202.8691
|
|
1448 -225.601035 0.136E-03 0.426802 0.898E-03 0.009965 0.216E-04 26209.2555
|
|
1450 -225.601046 0.136E-03 0.426876 0.899E-03 0.009966 0.216E-04 26223.0153
|
|
1455 -225.601046 0.136E-03 0.426877 0.897E-03 0.009967 0.215E-04 26243.3455
|
|
1456 -225.601054 0.135E-03 0.426933 0.893E-03 0.009968 0.215E-04 26258.8944
|
|
1458 -225.601051 0.135E-03 0.426910 0.893E-03 0.009967 0.215E-04 26270.8722
|
|
1463 -225.601048 0.135E-03 0.426886 0.891E-03 0.009967 0.214E-04 26292.7975
|
|
1464 -225.601053 0.135E-03 0.426917 0.891E-03 0.009968 0.214E-04 26306.1220
|
|
1465 -225.601055 0.135E-03 0.426936 0.890E-03 0.009968 0.214E-04 26319.8894
|
|
1468 -225.601056 0.135E-03 0.426944 0.889E-03 0.009968 0.214E-04 26327.8208
|
|
1471 -225.601062 0.135E-03 0.426981 0.888E-03 0.009969 0.213E-04 26331.9574
|
|
1474 -225.601058 0.134E-03 0.426958 0.886E-03 0.009968 0.213E-04 26361.2510
|
|
1475 -225.601056 0.134E-03 0.426950 0.886E-03 0.009968 0.213E-04 26364.6719
|
|
1477 -225.601055 0.134E-03 0.426943 0.885E-03 0.009968 0.213E-04 26369.8140
|
|
1478 -225.601058 0.134E-03 0.426966 0.884E-03 0.009968 0.213E-04 26374.0351
|
|
1479 -225.601059 0.134E-03 0.426969 0.884E-03 0.009968 0.212E-04 26390.5032
|
|
1482 -225.601054 0.134E-03 0.426934 0.882E-03 0.009968 0.212E-04 26407.5134
|
|
1485 -225.601064 0.134E-03 0.427001 0.882E-03 0.009969 0.212E-04 26428.4257
|
|
1487 -225.601075 0.134E-03 0.427069 0.883E-03 0.009971 0.212E-04 26448.4241
|
|
1492 -225.601074 0.133E-03 0.427074 0.880E-03 0.009971 0.212E-04 26456.2127
|
|
1493 -225.601077 0.133E-03 0.427090 0.879E-03 0.009971 0.211E-04 26476.6622
|
|
1495 -225.601081 0.133E-03 0.427116 0.880E-03 0.009972 0.212E-04 26479.0674
|
|
1496 -225.601083 0.133E-03 0.427130 0.879E-03 0.009972 0.212E-04 26482.7523
|
|
1497 -225.601082 0.133E-03 0.427131 0.879E-03 0.009972 0.211E-04 26493.6193
|
|
1502 -225.601091 0.133E-03 0.427186 0.876E-03 0.009973 0.211E-04 26527.5225
|
|
1504 -225.601094 0.133E-03 0.427200 0.875E-03 0.009974 0.211E-04 26536.8042
|
|
1507 -225.601104 0.133E-03 0.427260 0.875E-03 0.009975 0.211E-04 26553.0453
|
|
1514 -225.601108 0.132E-03 0.427284 0.873E-03 0.009976 0.210E-04 26573.3457
|
|
1518 -225.601104 0.132E-03 0.427257 0.872E-03 0.009976 0.210E-04 26582.0739
|
|
1520 -225.601104 0.132E-03 0.427255 0.872E-03 0.009976 0.210E-04 26592.8834
|
|
1523 -225.601099 0.132E-03 0.427219 0.871E-03 0.009975 0.210E-04 26610.2241
|
|
1525 -225.601097 0.132E-03 0.427199 0.870E-03 0.009975 0.209E-04 26622.8639
|
|
1526 -225.601103 0.132E-03 0.427237 0.871E-03 0.009976 0.210E-04 26634.8945
|
|
1527 -225.601099 0.132E-03 0.427215 0.870E-03 0.009975 0.209E-04 26651.1017
|
|
1528 -225.601097 0.132E-03 0.427201 0.870E-03 0.009975 0.209E-04 26658.8898
|
|
1534 -225.601101 0.131E-03 0.427241 0.868E-03 0.009975 0.209E-04 26707.4261
|
|
1538 -225.601105 0.131E-03 0.427264 0.866E-03 0.009976 0.208E-04 26720.7511
|
|
1543 -225.601096 0.131E-03 0.427207 0.865E-03 0.009974 0.208E-04 26738.6930
|
|
1545 -225.601093 0.131E-03 0.427184 0.864E-03 0.009974 0.208E-04 26747.7717
|
|
1546 -225.601094 0.131E-03 0.427187 0.864E-03 0.009974 0.208E-04 26759.4928
|
|
1552 -225.601091 0.131E-03 0.427160 0.861E-03 0.009974 0.207E-04 26777.1265
|
|
1553 -225.601092 0.130E-03 0.427166 0.861E-03 0.009974 0.207E-04 26802.2167
|
|
1556 -225.601091 0.130E-03 0.427165 0.859E-03 0.009974 0.207E-04 26805.9460
|
|
1558 -225.601092 0.130E-03 0.427170 0.858E-03 0.009974 0.207E-04 26813.6259
|
|
1562 -225.601086 0.130E-03 0.427131 0.857E-03 0.009973 0.206E-04 26820.7797
|
|
1563 -225.601084 0.130E-03 0.427113 0.856E-03 0.009973 0.206E-04 26824.9763
|
|
1572 -225.601083 0.130E-03 0.427117 0.856E-03 0.009972 0.205E-04 26855.0233
|
|
1573 -225.601082 0.130E-03 0.427107 0.856E-03 0.009972 0.205E-04 26857.3106
|
|
1574 -225.601083 0.129E-03 0.427117 0.855E-03 0.009972 0.205E-04 26883.9348
|
|
1581 -225.601067 0.129E-03 0.427012 0.853E-03 0.009970 0.205E-04 26905.7493
|
|
1584 -225.601058 0.129E-03 0.426956 0.852E-03 0.009968 0.204E-04 26923.4385
|
|
1592 -225.601061 0.129E-03 0.426975 0.849E-03 0.009969 0.204E-04 26941.2726
|
|
1598 -225.601062 0.129E-03 0.426983 0.851E-03 0.009969 0.204E-04 26972.5005
|
|
1601 -225.601058 0.129E-03 0.426949 0.850E-03 0.009969 0.204E-04 26980.3450
|
|
1604 -225.601058 0.128E-03 0.426952 0.849E-03 0.009968 0.204E-04 26983.6705
|
|
1611 -225.601056 0.128E-03 0.426924 0.846E-03 0.009969 0.203E-04 27022.0913
|
|
1612 -225.601058 0.128E-03 0.426939 0.845E-03 0.009969 0.203E-04 27111.7223
|
|
1635 -225.601064 0.127E-03 0.426954 0.838E-03 0.009970 0.201E-04 27120.9575
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
9.969756358770914E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 25.886879 GB ] [ VIRT MEM : 39.941902 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29014.906431 s ] [ CPU TIME: 3588456.493127 s ] <<<<< ..
|
|
|
|
* Number of generators 41942987
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 25.886879 GB ] [ VIRT MEM : 39.941902 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29015.826039 s ] [ CPU TIME: 3588457.412511 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942987
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9170925023438464
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -225.53699735
|
|
# PT2 -0.06406248 0.00012643
|
|
# rPT2 -0.06343010 0.00012519
|
|
#
|
|
# E+PT2 -225.60105983 0.00012643
|
|
# E+rPT2 -225.60042745 0.00012519
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.500053716501027E-003
|
|
E = -225.536997346642
|
|
Variance = 0.426922751981353 +/- 8.353529335203339E-004
|
|
PT norm = 9.984866728590279E-002 +/- 1.003510563826456E-004
|
|
PT2 = -6.406248275971269E-002 +/- 1.264331977084197E-004
|
|
rPT2 = -6.343010011574625E-002 +/- 1.251851324382697E-004
|
|
E+PT2 = -225.601059829402 +/- 1.264331977084197E-004
|
|
E+rPT2 = -225.600427446758 +/- 1.251851324382697E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.424946 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29033.331827 s ] [ CPU TIME: 3590370.030427 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 = 163.504349571213
|
|
Ven = -853.131107508319
|
|
Vee = 238.743222344737
|
|
Vecp = 0.000000000000000E+000
|
|
T = 225.346538245727
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.428112 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29103.811669 s ] [ CPU TIME: 3599382.472863 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29103.847633 s ] [ CPU TIME: 3599387.039298 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29103.885021 s ] [ CPU TIME: 3599391.780187 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29104.205624 s ] [ CPU TIME: 3599419.805312 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1873078
|
|
* Number of unique beta determinants 1872598
|
|
|
|
.. >>>>> [ RES MEM : 43.800892 GB ] [ VIRT MEM : 60.547291 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30607.839074 s ] [ CPU TIME: 3746129.714073 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 127.3318064175546
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -225.5369973467 0.005500 0.185E-02
|
|
1 -225.5473667966 0.005111 0.238E-03
|
|
2 -225.5475772654 0.005131 0.128E-04
|
|
3 -225.5476100822 0.005144 0.146E-05
|
|
4 -225.5476145429 0.005152 0.330E-06
|
|
5 -225.5476155307 0.005147 0.664E-07
|
|
6 -225.5476157407 0.005143 0.166E-07
|
|
7 -225.5476157925 0.005142 0.442E-08
|
|
8 -225.5476158062 0.005142 0.117E-08
|
|
9 -225.5476158100 0.005142 0.321E-09
|
|
10 -225.5476158110 0.005142 0.878E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 131.447643 GB ] [ VIRT MEM : 173.269722 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45510.293856 s ] [ CPU TIME: 5268157.906640 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.322586 GB ] [ VIRT MEM : 59.832203 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45518.700052 s ] [ CPU TIME: 5268166.266630 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -225.5476158109713
|
|
* S^2 of state 1 0.5141925166300869E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 43.313824 GB ] [ VIRT MEM : 59.832203 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46017.955543 s ] [ CPU TIME: 5271853.330867 s ] <<<<< ..
|
|
|
|
* Number of generators 83885971
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 40.856049 GB ] [ VIRT MEM : 54.732933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46048.254453 s ] [ CPU TIME: 5272899.528880 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885971
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -225.5476158109713
|
|
|
|
.. >>>>> [ RES MEM : 53.529015 GB ] [ VIRT MEM : 68.201691 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46094.386201 s ] [ CPU TIME: 5277102.703364 s ] <<<<< ..
|
|
|
|
* Number of generators 83885971
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 53.529015 GB ] [ VIRT MEM : 68.201691 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46096.257054 s ] [ CPU TIME: 5277104.573885 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885971
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 85070880
|
|
* Number of fragmented tasks 30547
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.23304246056825
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -225.601966 0.191E-02 0.378111 0.125E-01 0.008129 0.303E-03 2296.2840
|
|
4 -225.601285 0.148E-02 0.372311 0.105E-01 0.008048 0.222E-03 2882.2241
|
|
5 -225.601349 0.112E-02 0.372343 0.792E-02 0.008063 0.169E-03 3445.7778
|
|
6 -225.602723 0.171E-02 0.382557 0.125E-01 0.008250 0.239E-03 3987.6206
|
|
7 -225.602293 0.150E-02 0.379307 0.110E-01 0.008187 0.211E-03 4495.2128
|
|
8 -225.601984 0.133E-02 0.376221 0.100E-01 0.008162 0.183E-03 5055.8695
|
|
9 -225.602418 0.125E-02 0.378475 0.910E-02 0.008245 0.182E-03 5620.5412
|
|
10 -225.601861 0.125E-02 0.374187 0.924E-02 0.008170 0.179E-03 5692.5173
|
|
11 -225.602174 0.117E-02 0.375951 0.853E-02 0.008224 0.171E-03 5905.8771
|
|
12 -225.603051 0.139E-02 0.382845 0.105E-01 0.008340 0.195E-03 6303.3963
|
|
13 -225.603261 0.130E-02 0.383320 0.962E-02 0.008390 0.187E-03 6558.1073
|
|
14 -225.604036 0.144E-02 0.388090 0.101E-01 0.008517 0.216E-03 6939.3756
|
|
15 -225.603507 0.144E-02 0.384446 0.101E-01 0.008440 0.216E-03 7358.9825
|
|
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