346 lines
16 KiB
Plaintext
346 lines
16 KiB
Plaintext
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Date: 24/01/2021 04:15:19
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.60:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028312 s ] [ CPU TIME: 0.031267 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035197 s ] [ CPU TIME: 0.031917 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059558 s ] [ CPU TIME: 0.753935 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068437 s ] [ CPU TIME: 1.215069 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068984 s ] [ CPU TIME: 1.243922 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072396 s ] [ CPU TIME: 1.421575 s ] <<<<< ..
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* mo_num 80
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095297 s ] [ CPU TIME: 2.422078 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095978 s ] [ CPU TIME: 2.469716 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104549 s ] [ CPU TIME: 3.039395 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106283 s ] [ CPU TIME: 3.161003 s ] <<<<< ..
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130911 s ] [ CPU TIME: 4.880485 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024578 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149823 s ] [ CPU TIME: 6.146784 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024620 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164267 s ] [ CPU TIME: 7.149652 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024624 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167802 s ] [ CPU TIME: 7.378606 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024647 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172047 s ] [ CPU TIME: 7.657179 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182472 s ] [ CPU TIME: 8.378958 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183111 s ] [ CPU TIME: 8.424286 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026264 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.321396 s ] [ CPU TIME: 16.651868 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026398 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.331679 s ] [ CPU TIME: 17.339958 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026417 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.334572 s ] [ CPU TIME: 17.534071 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337171 s ] [ CPU TIME: 17.708744 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 95.1680390000000 s
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wall time : 1.63916206359863 s ( x 58.0589565323804 )
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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 : 0.075451 GB ] [ VIRT MEM : 5.174725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.823976 s ] [ CPU TIME: 103.668425 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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82.14286 % in 3.86614489555359 s 99.9599761962891 MB
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Molecular integrals provided:
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Size of MO map 99.9334640502930 MB
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Number of MO integrals: 5230777
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cpu time : 295.895336000000 s
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wall time : 4.44083905220032 s ( x 66.6305021465238 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.551753 s ] [ CPU TIME: 419.916111 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.570178 s ] [ CPU TIME: 421.083058 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.584505 s ] [ CPU TIME: 422.012688 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.585574 s ] [ CPU TIME: 422.087868 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.588848 s ] [ CPU TIME: 422.318055 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.595817 s ] [ CPU TIME: 422.805606 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.598739 s ] [ CPU TIME: 423.012220 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.080151 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.600141 s ] [ CPU TIME: 423.110777 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.601368 s ] [ CPU TIME: 423.187484 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.601642 s ] [ CPU TIME: 423.207346 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.601937 s ] [ CPU TIME: 423.228053 s ] <<<<< ..
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* Energy of state 1 -153.6429632831315
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.602951 s ] [ CPU TIME: 423.299076 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 76
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 1.102123 GB ] [ VIRT MEM : 7.832264 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.649581 s ] [ CPU TIME: 426.556696 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.102371 GB ] [ VIRT MEM : 7.836750 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.650642 s ] [ CPU TIME: 426.631863 s ] <<<<< ..
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.678161 s ] [ CPU TIME: 428.563407 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.679115 s ] [ CPU TIME: 428.630723 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.109665 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.679973 s ] [ CPU TIME: 428.690243 s ] <<<<< ..
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.848145 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.689482 s ] [ CPU TIME: 429.321059 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 661
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.698563 s ] [ CPU TIME: 429.956817 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.698810 s ] [ CPU TIME: 429.975017 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 1321
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.3829188644886017E-02
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.6429698247 0.000004 0.378E-02 -153.5668743201 1.000065 0.164E+02
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2 -153.6463914294 0.000001 0.238E-03 -153.5185607787 0.002084 0.265E+00
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3 -153.6466469425 0.000001 0.350E-04 -153.5450099890 0.000089 0.707E-02
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4 -153.6466977380 0.000000 0.573E-05 -153.5472893340 0.000016 0.387E-03
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5 -153.6467059354 0.000000 0.117E-05 -153.5477155567 0.000006 0.149E-03
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6 -153.6467072135 0.000000 0.215E-06 -153.5477951313 0.000003 0.519E-04
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||
|
|
7 -153.6467074991 0.000000 0.389E-07 -153.5478046670 0.000001 0.288E-05
|
||
|
|
8 -153.6467075411 0.000000 0.544E-08 -153.5478081575 0.000001 0.348E-05
|
||
|
|
9 -153.6467075482 0.000000 0.141E-08 -153.5478093372 0.000000 0.563E-06
|
||
|
|
10 -153.6467075498 0.000000 0.236E-09 -153.5478096410 0.000000 0.535E-06
|
||
|
|
11 -153.6467075501 0.000000 0.512E-10 -153.5478097349 0.000000 0.232E-07
|
||
|
|
12 -153.6467075502 0.000000 0.133E-10 -153.5478097613 0.000000 0.265E-07
|
||
|
|
13 -153.6467075502 0.000000 0.430E-11 -153.5478097711 0.000000 0.252E-08
|
||
|
|
14 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09
|
||
|
|
1 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09
|
||
|
|
2 -153.6467075502 0.000000 0.516E-12 -153.5478097742 0.000000 0.214E-09
|
||
|
|
3 -153.6467075502 0.000000 0.270E-12 -153.5478097745 0.000000 0.206E-09
|
||
|
|
4 -153.6467075502 0.000000 0.783E-13 -153.5478097746 0.000000 0.193E-09
|
||
|
|
5 -153.6467075502 0.000000 0.265E-13 -153.5478097747 0.000000 0.111E-08
|
||
|
|
6 -153.6467075502 0.000000 0.783E-14 -153.5478097747 0.000000 0.310E-09
|
||
|
|
7 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.355054 s ] [ CPU TIME: 476.352322 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.355360 s ] [ CPU TIME: 476.375128 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6467075501973
|
||
|
|
* S^2 of state 1 0.1614140156747442E-14
|
||
|
|
* Energy of state 2 -153.5478097747097
|
||
|
|
* S^2 of state 2 0.4187566424583713E-10
|
||
|
|
N_det = 1321
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.646707550197
|
||
|
|
2 -153.547809774710
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 9.889777548767142E-002
|
||
|
|
* Saved determinants 1321
|
||
|
|
Wall time: 0:00:09
|
||
|
|
|