676 lines
37 KiB
Plaintext
676 lines
37 KiB
Plaintext
Date: 10/12/2020 14:14:50
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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 : imidazole.restart
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Task server running : tcp://172.28.0.41:41279
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004868 s ] [ CPU TIME: 0.405883 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006838 s ] [ CPU TIME: 0.533433 s ] <<<<< ..
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* N_int 2
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009979 s ] [ CPU TIME: 0.739062 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011757 s ] [ CPU TIME: 0.856046 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018086 s ] [ CPU TIME: 1.258824 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011372 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021385 s ] [ CPU TIME: 1.467802 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026037 s ] [ CPU TIME: 1.735690 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.030214 s ] [ CPU TIME: 1.975555 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034386 s ] [ CPU TIME: 2.253372 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035427 s ] [ CPU TIME: 2.324674 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074805 s ] [ CPU TIME: 4.440977 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013226 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078550 s ] [ CPU TIME: 4.680482 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082034 s ] [ CPU TIME: 4.904113 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084827 s ] [ CPU TIME: 5.084073 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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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 : 5515596
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cpu time : 262.484383000000 s
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wall time : 4.11896085739136 s ( x 63.7258745804732 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.087101 GB ] [ VIRT MEM : 5.138611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.175567 s ] [ CPU TIME: 265.185583 s ] <<<<< ..
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Buffers : 25.31765 MB / core
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21.05263 % in 3.65579390525818 s 92.8125686645508 MB
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Molecular integrals provided:
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Size of MO map 92.9795761108398 MB
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Number of MO integrals: 4856551
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cpu time : 289.419754000000 s
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wall time : 4.32140994071960 s ( x 66.9734549534094 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.478618 s ] [ CPU TIME: 554.410520 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.480697 s ] [ CPU TIME: 554.556579 s ] <<<<< ..
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* Number of determinants 41915805
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* Dimension of the psi arrays 41915805
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Read psi_coef 41915805 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.948118 s ] [ CPU TIME: 1692.191650 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.948736 s ] [ CPU TIME: 1692.192095 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.773571 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.033603 s ] [ CPU TIME: 6046.443711 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.128622 s ] [ CPU TIME: 6049.604873 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.129459 s ] [ CPU TIME: 6049.662210 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.020267 GB ] [ VIRT MEM : 10.153156 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.196347 s ] [ CPU TIME: 6189.353912 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.199508 s ] [ CPU TIME: 6189.563694 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.200356 s ] [ CPU TIME: 6189.624400 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.211643 s ] [ CPU TIME: 6190.424089 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.212432 s ] [ CPU TIME: 6190.481227 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 416.223758 s ] [ CPU TIME: 6191.283494 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3177558
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* Number of unique alpha determinants 3128692
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.694343 s ] [ CPU TIME: 6775.476406 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.731965 s ] [ CPU TIME: 6778.141609 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.799513 s ] [ CPU TIME: 6782.853218 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.800947 s ] [ CPU TIME: 6782.954602 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267803 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.873838 s ] [ CPU TIME: 6786.992503 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267979 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 447.980827 s ] [ CPU TIME: 6794.568890 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16481.964208 s ] [ CPU TIME: 1091979.942515 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16481.998519 s ] [ CPU TIME: 1091979.943606 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16482.058004 s ] [ CPU TIME: 1091979.945213 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16482.058272 s ] [ CPU TIME: 1091979.945420 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16482.125757 s ] [ CPU TIME: 1091979.946652 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16484.600215 s ] [ CPU TIME: 1092020.726630 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16484.666909 s ] [ CPU TIME: 1092020.727495 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16484.702270 s ] [ CPU TIME: 1092020.728733 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.526844 GB ] [ VIRT MEM : 28.610237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16485.686047 s ] [ CPU TIME: 1092021.674671 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16486.816284 s ] [ CPU TIME: 1092102.810306 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16486.941541 s ] [ CPU TIME: 1092111.681885 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16486.977835 s ] [ CPU TIME: 1092114.253094 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16486.978186 s ] [ CPU TIME: 1092114.278474 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 41915805
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* Number of threads for diagonalization 72
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* Memory(Gb) 64.97600493952632
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -225.5028784527 0.005424 0.354E-10
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2 -225.5028784529 0.005424 0.123E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.445084 GB ] [ VIRT MEM : 77.050140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48361.073885 s ] [ CPU TIME: 3246406.200964 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.524654 GB ] [ VIRT MEM : 28.642406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48363.266164 s ] [ CPU TIME: 3246411.989623 s ] <<<<< ..
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* Energy of state 1 -225.5028784528848
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* S^2 of state 1 0.5424154144004736E-02
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* Saved determinants 41915805
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48873.982060 s ] [ CPU TIME: 3252120.379164 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48874.040206 s ] [ CPU TIME: 3252120.380051 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48893.917345 s ] [ CPU TIME: 3252565.605052 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48893.941543 s ] [ CPU TIME: 3252567.321592 s ] <<<<< ..
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* Number of generators 41895245
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.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48894.032711 s ] [ CPU TIME: 3252573.869409 s ] <<<<< ..
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* Number of selectors 41895245
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* Number of comb teeth 100
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* Number of core MOs 5
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -225.5028784528848
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.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48922.509096 s ] [ CPU TIME: 3253768.116474 s ] <<<<< ..
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* Number of generators 41895245
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.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48922.596067 s ] [ CPU TIME: 3253768.203174 s ] <<<<< ..
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* Number of selectors 41895245
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* Number of tasks 42365577
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* Number of fragmented tasks 9074
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* Number of threads for PT2 72
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* Memory (Gb) 22.30574993472546
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 85
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 40.158226 GB ] [ VIRT MEM : 46.711609 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49061.952031 s ] [ CPU TIME: 3255177.353299 s ] <<<<< ..
|
|
|
|
3 -225.5685448306 0.112E-02 0.5338370262 0.0083352222 3783.0864
|
|
4 -225.5690293760 0.835E-03 0.5389396151 0.0083758828 4470.9012
|
|
5 -225.5694652945 0.815E-03 0.5429502906 0.0084303981 5096.6685
|
|
6 -225.5694488151 0.706E-03 0.5422195892 0.0084327365 5788.7691
|
|
7 -225.5696866603 0.686E-03 0.5443937524 0.0084577307 6342.9629
|
|
8 -225.5695726325 0.602E-03 0.5444737420 0.0084343128 6958.3678
|
|
9 -225.5701934351 0.861E-03 0.5502869240 0.0085057394 7607.2001
|
|
10 -225.5704074115 0.734E-03 0.5508720115 0.0085480285 7883.0839
|
|
12 -225.5702386326 0.605E-03 0.5485802787 0.0085375804 8196.6538
|
|
13 -225.5703130177 0.560E-03 0.5490915992 0.0085490092 8453.8012
|
|
14 -225.5700983616 0.562E-03 0.5472938781 0.0085211645 8732.5200
|
|
15 -225.5699671760 0.546E-03 0.5454143622 0.0085139805 9128.0940
|
|
17 -225.5699576504 0.639E-03 0.5457440468 0.0085095482 9178.8640
|
|
18 -225.5701921156 0.647E-03 0.5479536118 0.0085370120 9418.3412
|
|
19 -225.5702263620 0.621E-03 0.5484402408 0.0085392374 9866.0702
|
|
20 -225.5701132571 0.595E-03 0.5472944195 0.0085287935 10269.4568
|
|
21 -225.5702067421 0.573E-03 0.5483460956 0.0085386135 10569.8710
|
|
23 -225.5704297111 0.554E-03 0.5503291821 0.0085639341 10678.1252
|
|
24 -225.5704510240 0.530E-03 0.5506144649 0.0085654188 10870.2391
|
|
25 -225.5703160629 0.526E-03 0.5489472218 0.0085554153 11288.6823
|
|
26 -225.5701762323 0.514E-03 0.5475286171 0.0085415919 11303.9941
|
|
27 -225.5700842948 0.503E-03 0.5467142418 0.0085298674 11446.8064
|
|
28 -225.5699839292 0.495E-03 0.5454882844 0.0085229401 11831.7709
|
|
29 -225.5699009714 0.486E-03 0.5439963396 0.0085232960 12164.3564
|
|
30 -225.5697857976 0.483E-03 0.5428247888 0.0085121671 12554.2425
|
|
31 -225.5698033540 0.449E-03 0.5432327468 0.0085099692 12617.3546
|
|
32 -225.5698537359 0.438E-03 0.5437090315 0.0085151989 12940.6066
|
|
33 -225.5697998999 0.427E-03 0.5430122386 0.0085121425 13081.2100
|
|
34 -225.5697930109 0.412E-03 0.5429385058 0.0085115762 13552.9737
|
|
36 -225.5695792186 0.411E-03 0.5409822885 0.0084873875 13613.6786
|
|
37 -225.5694816830 0.412E-03 0.5399190818 0.0084784983 13741.5280
|
|
38 -225.5694404799 0.396E-03 0.5396781795 0.0084716642 13926.1381
|
|
39 -225.5694879433 0.388E-03 0.5400034845 0.0084777763 14106.6060
|
|
41 -225.5696300259 0.382E-03 0.5415504491 0.0084897093 14345.6610
|
|
42 -225.5696458412 0.373E-03 0.5417880900 0.0084904960 14595.0791
|
|
43 -225.5696178088 0.365E-03 0.5415993991 0.0084858006 14864.5049
|
|
44 -225.5697229701 0.366E-03 0.5428303193 0.0084943271 15282.1120
|
|
45 -225.5696801869 0.361E-03 0.5424387410 0.0084893219 15285.5600
|
|
46 -225.5696395098 0.357E-03 0.5420661259 0.0084846869 15336.1002
|
|
48 -225.5696812649 0.348E-03 0.5425960967 0.0084875454 15694.9256
|
|
50 -225.5697422854 0.337E-03 0.5431076234 0.0084948546 15741.6599
|
|
51 -225.5697324500 0.331E-03 0.5430149375 0.0084932656 15832.8938
|
|
52 -225.5697567042 0.320E-03 0.5432924430 0.0084949142 15983.1063
|
|
53 -225.5697436890 0.314E-03 0.5431875546 0.0084931288 16200.3605
|
|
55 -225.5697238972 0.303E-03 0.5429332924 0.0084917505 16299.5467
|
|
56 -225.5696785169 0.301E-03 0.5424621686 0.0084872660 16334.7245
|
|
58 -225.5696307916 0.288E-03 0.5420853904 0.0084809631 16506.0842
|
|
59 -225.5696159464 0.283E-03 0.5419510686 0.0084792250 16532.3401
|
|
60 -225.5696770585 0.285E-03 0.5425959884 0.0084854171 16611.1539
|
|
61 -225.5696075011 0.278E-03 0.5421510048 0.0084750196 16638.9600
|
|
62 -225.5695857065 0.275E-03 0.5419041103 0.0084733255 16718.3850
|
|
63 -225.5696425026 0.276E-03 0.5425304661 0.0084786740 16893.1140
|
|
65 -225.5696532347 0.268E-03 0.5426944780 0.0084787815 16975.2600
|
|
67 -225.5696693681 0.262E-03 0.5427200469 0.0084820290 17013.6161
|
|
68 -225.5696398121 0.260E-03 0.5423530926 0.0084802258 17071.0683
|
|
69 -225.5696421855 0.256E-03 0.5423990986 0.0084803596 17199.6720
|
|
70 -225.5696965086 0.259E-03 0.5429311834 0.0084862448 17274.9192
|
|
71 -225.5696817541 0.255E-03 0.5427408028 0.0084852082 17344.2621
|
|
73 -225.5696615738 0.249E-03 0.5424446425 0.0084840711 17427.8061
|
|
74 -225.5696818479 0.248E-03 0.5427467144 0.0084849931 17532.2953
|
|
75 -225.5696620491 0.245E-03 0.5425612376 0.0084827910 17605.7663
|
|
76 -225.5696747591 0.242E-03 0.5427040409 0.0084842620 17678.3631
|
|
77 -225.5696633374 0.239E-03 0.5425328920 0.0084837771 17820.4142
|
|
78 -225.5696512053 0.236E-03 0.5424118107 0.0084825750 17918.1809
|
|
80 -225.5696720553 0.232E-03 0.5425473039 0.0084857263 18064.3800
|
|
81 -225.5696725212 0.229E-03 0.5425614187 0.0084857094 18101.1029
|
|
82 -225.5696805604 0.226E-03 0.5426538681 0.0084865884 18329.4639
|
|
84 -225.5696587156 0.227E-03 0.5423232407 0.0084856791 18366.8798
|
|
85 -225.5696460408 0.225E-03 0.5422186430 0.0084844016 18408.0058
|
|
86 -225.5696190806 0.224E-03 0.5419273007 0.0084818878 18567.1620
|
|
87 -225.5696488857 0.223E-03 0.5422271088 0.0084848797 18591.6224
|
|
89 -225.5696056361 0.216E-03 0.5417199561 0.0084812736 18668.8772
|
|
90 -225.5696111582 0.213E-03 0.5417969680 0.0084814747 18723.7200
|
|
91 -225.5696200712 0.211E-03 0.5419779730 0.0084813431 18868.7953
|
|
92 -225.5696013595 0.210E-03 0.5417751610 0.0084796018 18938.5890
|
|
93 -225.5696148506 0.205E-03 0.5420175265 0.0084791489 18997.3508
|
|
94 -225.5696059450 0.203E-03 0.5418602025 0.0084790898 19002.0580
|
|
95 -225.5696050631 0.201E-03 0.5418493083 0.0084789836 19034.4420
|
|
96 -225.5696038419 0.199E-03 0.5418226034 0.0084790864 19170.1870
|
|
97 -225.5695911884 0.197E-03 0.5416384958 0.0084785449 19255.0051
|
|
98 -225.5695988791 0.196E-03 0.5417205958 0.0084793758 19318.0456
|
|
100 -225.5695505872 0.195E-03 0.5412407246 0.0084744357 19377.4420
|
|
101 -225.5695532476 0.193E-03 0.5412462258 0.0084749622 19434.1321
|
|
103 -225.5695338899 0.190E-03 0.5410236908 0.0084734238 19540.3009
|
|
104 -225.5695117049 0.189E-03 0.5408022219 0.0084711899 19689.1369
|
|
105 -225.5695028645 0.188E-03 0.5406638083 0.0084707822 19818.5133
|
|
107 -225.5695024986 0.191E-03 0.5405818177 0.0084719244 19857.8044
|
|
109 -225.5694722192 0.189E-03 0.5402551745 0.0084691091 19934.0182
|
|
110 -225.5694600494 0.187E-03 0.5401513311 0.0084675932 19970.6925
|
|
111 -225.5694528774 0.186E-03 0.5400693146 0.0084669994 20127.8900
|
|
113 -225.5694836344 0.184E-03 0.5404227917 0.0084695073 20194.1176
|
|
114 -225.5694791741 0.183E-03 0.5403906609 0.0084688462 20284.2090
|
|
115 -225.5694987349 0.182E-03 0.5406191787 0.0084704798 20327.3721
|
|
116 -225.5694688762 0.184E-03 0.5402364116 0.0084686034 20347.6155
|
|
117 -225.5694480176 0.183E-03 0.5399925785 0.0084669768 20387.9879
|
|
118 -225.5694577585 0.182E-03 0.5400865349 0.0084678952 20444.9196
|
|
120 -225.5694425156 0.179E-03 0.5399342588 0.0084664508 20555.6455
|
|
121 -225.5694364813 0.178E-03 0.5398634547 0.0084659455 20561.6843
|
|
122 -225.5694199191 0.177E-03 0.5396926441 0.0084643144 20674.5384
|
|
123 -225.5694154642 0.176E-03 0.5396269585 0.0084641242 20799.8141
|
|
124 -225.5694208470 0.174E-03 0.5397681252 0.0084632756 20895.3719
|
|
125 -225.5694300166 0.173E-03 0.5398469766 0.0084642432 21032.5929
|
|
126 -225.5694512676 0.173E-03 0.5400433430 0.0084667378 21118.3795
|
|
127 -225.5694586606 0.171E-03 0.5401348648 0.0084672608 21129.7990
|
|
128 -225.5694559376 0.170E-03 0.5401070475 0.0084669678 21230.9190
|
|
129 -225.5694649060 0.169E-03 0.5401942728 0.0084679472 21281.1877
|
|
131 -225.5694668427 0.165E-03 0.5401689552 0.0084687173 21428.4410
|
|
134 -225.5694888713 0.162E-03 0.5404580152 0.0084704349 21501.6301
|
|
135 -225.5694791283 0.161E-03 0.5403787004 0.0084691550 21557.7629
|
|
136 -225.5694721830 0.160E-03 0.5402827954 0.0084687608 21640.4519
|
|
137 -225.5694555684 0.160E-03 0.5401203956 0.0084669120 21748.4688
|
|
138 -225.5694618606 0.159E-03 0.5401661637 0.0084678605 21845.0061
|
|
139 -225.5694598553 0.157E-03 0.5401507694 0.0084675391 21857.3306
|
|
141 -225.5694520627 0.157E-03 0.5400672961 0.0084667500 21932.1189
|
|
142 -225.5694684149 0.157E-03 0.5402675838 0.0084680035 22024.6061
|
|
143 -225.5694558815 0.156E-03 0.5401839724 0.0084663795 22133.9010
|
|
144 -225.5694385304 0.156E-03 0.5399646249 0.0084652002 22152.6731
|
|
145 -225.5694355582 0.155E-03 0.5399210913 0.0084650432 22228.6735
|
|
146 -225.5694458072 0.154E-03 0.5400067214 0.0084663266 22242.0902
|
|
147 -225.5694310477 0.154E-03 0.5398484883 0.0084649724 22381.8590
|
|
148 -225.5694013097 0.154E-03 0.5395719546 0.0084618631 22388.8490
|
|
149 -225.5694004856 0.153E-03 0.5395739255 0.0084617114 22472.2620
|
|
150 -225.5693961447 0.152E-03 0.5395303827 0.0084612920 22494.7122
|
|
151 -225.5694098940 0.151E-03 0.5396657048 0.0084627336 22561.6100
|
|
152 -225.5694065599 0.150E-03 0.5396436575 0.0084621724 22696.2439
|
|
153 -225.5693938232 0.150E-03 0.5395175643 0.0084608682 22783.4124
|
|
154 -225.5693979801 0.149E-03 0.5395819946 0.0084610473 22847.8340
|
|
155 -225.5693945108 0.148E-03 0.5395780085 0.0084604312 22981.6680
|
|
156 -225.5694106530 0.148E-03 0.5397508422 0.0084617594 22998.0619
|
|
157 -225.5693989110 0.147E-03 0.5396277918 0.0084605860 23113.4840
|
|
158 -225.5693871687 0.147E-03 0.5394930807 0.0084595615 23124.1888
|
|
159 -225.5693910299 0.146E-03 0.5395284535 0.0084599424 23248.4801
|
|
160 -225.5693874788 0.145E-03 0.5395013222 0.0084595257 23253.1374
|
|
161 -225.5693793772 0.144E-03 0.5394069172 0.0084588264 23293.0229
|
|
162 -225.5693745645 0.143E-03 0.5393731241 0.0084582273 23322.4830
|
|
163 -225.5694020276 0.141E-03 0.5396457556 0.0084608222 23446.1443
|
|
165 -225.5694197475 0.141E-03 0.5398298727 0.0084626068 23598.6769
|
|
167 -225.5694106706 0.139E-03 0.5397571772 0.0084615084 23604.5149
|
|
168 -225.5694186944 0.139E-03 0.5398429560 0.0084622909 23618.8694
|
|
169 -225.5694253377 0.138E-03 0.5399072424 0.0084630147 23726.2088
|
|
170 -225.5694137323 0.138E-03 0.5397795769 0.0084619935 23824.2610
|
|
171 -225.5694000777 0.138E-03 0.5396095352 0.0084611351 23899.2328
|
|
172 -225.5694100658 0.138E-03 0.5397171473 0.0084620482 23977.1559
|
|
173 -225.5694036814 0.137E-03 0.5396445860 0.0084615072 24021.4586
|
|
174 -225.5693971837 0.136E-03 0.5395980970 0.0084607288 24103.4659
|
|
175 -225.5693944003 0.136E-03 0.5395946299 0.0084602069 24163.0430
|
|
176 -225.5693970369 0.135E-03 0.5396092435 0.0084605783 24200.6410
|
|
177 -225.5693831682 0.135E-03 0.5394574601 0.0084592692 24273.6350
|
|
179 -225.5694113534 0.137E-03 0.5397492056 0.0084620821 24279.1119
|
|
180 -225.5694155501 0.136E-03 0.5397896966 0.0084625228 24310.5999
|
|
181 -225.5694092538 0.135E-03 0.5397303653 0.0084618382 24444.7509
|
|
182 -225.5694047874 0.134E-03 0.5396315937 0.0084623181 24523.0789
|
|
184 -225.5693870718 0.133E-03 0.5394534603 0.0084605690 24533.8459
|
|
185 -225.5693979684 0.133E-03 0.5395533279 0.0084617864 24537.9480
|
|
186 -225.5694199389 0.134E-03 0.5397980125 0.0084637416 24650.9105
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73730.883355 s ] [ CPU TIME: 4970565.047795 s ] <<<<< ..
|
|
|
|
* Number of generators 41895245
|
|
|
|
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73730.974551 s ] [ CPU TIME: 4970565.138134 s ] <<<<< ..
|
|
|
|
* Number of selectors 41895245
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9100475240767857
|
|
|
|
Summary at N_det = 41915805
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -225.50287845
|
|
# PT2 -0.06653874 0.00013327
|
|
# rPT2 -0.06598033 0.00013215
|
|
#
|
|
# E+PT2 -225.56941719 0.00013327
|
|
# E+rPT2 -225.56885878 0.00013215
|
|
# ============ =============================
|
|
|
|
N_det = 41915805
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.424154144004736E-003
|
|
E = -225.502878452885
|
|
Variance = 0.539792390429453
|
|
PT norm = 9.199612171591501E-002
|
|
PT2 = -6.653873723743259E-002
|
|
rPT2 = -6.598032683396060E-002
|
|
E+PT2 = -225.569417190122 +/- 1.332670503989402E-004
|
|
E+rPT2 = -225.568858779719 +/- 1.321486386214933E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.442501 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73752.742312 s ] [ CPU TIME: 4971713.110995 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 = 163.504349721064
|
|
Ven = -853.041384601293
|
|
Vee = 238.778765038856
|
|
Vecp = 0.000000000000000E+000
|
|
T = 225.255391388488
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.442814 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74161.141032 s ] [ CPU TIME: 5001041.902113 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.442825 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74161.165972 s ] [ CPU TIME: 5001043.661221 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.442837 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74161.174797 s ] [ CPU TIME: 5001044.278621 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.442848 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74161.244685 s ] [ CPU TIME: 5001049.204922 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 4653206
|
|
* Number of unique alpha determinants 4698915
|
|
|
|
.. >>>>> [ RES MEM : 45.662731 GB ] [ VIRT MEM : 55.620487 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144890.806095 s ] [ CPU TIME: 9784202.287191 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83647002
|
|
* Number of threads for diagonalization 72
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* Memory(Gb) 124.8143827468157
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -225.5027280504 0.005480 0.890E-03
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2 -225.5102977384 0.006803 0.146E-03
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3 -225.5105861283 0.007085 0.220E-04
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4 -225.5106274501 0.007185 0.149E-05
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5 -225.5106334456 0.007196 0.212E-06
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6 -225.5106346456 0.007195 0.536E-07
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7 -225.5106349466 0.007195 0.122E-07
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8 -225.5106350168 0.007195 0.320E-08
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9 -225.5106350342 0.007195 0.798E-09
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10 -225.5106350385 0.007195 0.185E-09
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