3166 lines
141 KiB
Plaintext
3166 lines
141 KiB
Plaintext
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Date: 05/12/2020 15:03:19
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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 : pyridine.localized
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Task server running : tcp://172.28.0.40:41279
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* mo_num 109
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032058 s ] [ CPU TIME: 2.171461 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053097 s ] [ CPU TIME: 3.536146 s ] <<<<< ..
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* N_int 2
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MO map initialized: 17973010
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055995 s ] [ CPU TIME: 3.725128 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057857 s ] [ CPU TIME: 3.846430 s ] <<<<< ..
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AO map initialized : 22247785
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080973 s ] [ CPU TIME: 5.338439 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093057 s ] [ CPU TIME: 6.139063 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011532 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098903 s ] [ CPU TIME: 6.478614 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121121 s ] [ CPU TIME: 7.965050 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 11.486924 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172506 s ] [ CPU TIME: 11.575942 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.328727 s ] [ CPU TIME: 20.577912 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.346599 s ] [ CPU TIME: 21.773412 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.358648 s ] [ CPU TIME: 22.590760 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.371029 s ] [ CPU TIME: 23.440784 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.213602066040 MB
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Number of AO integrals : 11653582
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cpu time : 411.929651000000 s
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wall time : 6.63149213790894 s ( x 62.1171890780362 )
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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 : 0.148781 GB ] [ VIRT MEM : 5.218880 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.878886 s ] [ CPU TIME: 427.154277 s ] <<<<< ..
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Buffers : 44.88361 MB / core
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13.04348 % in 4.66967821121216 s 191.486778259277 MB
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Molecular integrals provided:
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Size of MO map 194.548511505127 MB
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Number of MO integrals: 10182838
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cpu time : 404.181533000000 s
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wall time : 6.88084697723389 s ( x 58.7400845182698 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.698840 s ] [ CPU TIME: 828.663067 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.716064 s ] [ CPU TIME: 829.881727 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.197731 s ] [ CPU TIME: 841.588085 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.198432 s ] [ CPU TIME: 841.588543 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.929039 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.562194 s ] [ CPU TIME: 844.943712 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.650383 s ] [ CPU TIME: 849.745432 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.651191 s ] [ CPU TIME: 849.803402 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 11.562714 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.652251 s ] [ CPU TIME: 849.875435 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.654587 s ] [ CPU TIME: 850.040019 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.655383 s ] [ CPU TIME: 850.096926 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.672411 s ] [ CPU TIME: 851.303498 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.673186 s ] [ CPU TIME: 851.358882 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.325023 s ] [ CPU TIME: 890.636045 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.349819 s ] [ CPU TIME: 891.362963 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.374160 s ] [ CPU TIME: 892.967751 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.375280 s ] [ CPU TIME: 893.046516 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.394151 s ] [ CPU TIME: 893.911167 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.396197 s ] [ CPU TIME: 894.054685 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.408137 s ] [ CPU TIME: 894.892981 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.408948 s ] [ CPU TIME: 894.950191 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.422395 s ] [ CPU TIME: 895.889575 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.423175 s ] [ CPU TIME: 895.944634 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.423531 s ] [ CPU TIME: 895.969941 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219774047318
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.431973 s ] [ CPU TIME: 896.559562 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.405348 s ] [ CPU TIME: 912.093490 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.405994 s ] [ CPU TIME: 912.093973 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.417325 s ] [ CPU TIME: 912.095102 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 9.792431 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.433750 s ] [ CPU TIME: 912.132101 s ] <<<<< ..
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* Energy of state 1 -246.7147189407605
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.942063 s ] [ CPU TIME: 929.057962 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 : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.942961 s ] [ CPU TIME: 929.122351 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.943982 s ] [ CPU TIME: 929.195419 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.944356 s ] [ CPU TIME: 929.222638 s ] <<<<< ..
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|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.944746 s ] [ CPU TIME: 929.250324 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.7147189407605
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 103
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104 105 106 107 108
|
||
|
|
109
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793991 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.245307 s ] [ CPU TIME: 947.261352 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.009605 s ] [ CPU TIME: 960.179748 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.046355 s ] [ CPU TIME: 991.088696 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 5
|
||
|
|
* Number of unique beta determinants 5
|
||
|
|
* Number of unique alpha determinants 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.152824 s ] [ CPU TIME: 993.470958 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio -0.7870142308307779E-03
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.71471894
|
||
|
|
# PT2 -0.71182603 0.00000000
|
||
|
|
# rPT2 -0.59228055 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.42654497 0.00000000
|
||
|
|
# E+rPT2 -247.30699949 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -246.714718940761
|
||
|
|
Variance = 2.60336066484540
|
||
|
|
PT norm = 0.449265268639654
|
||
|
|
PT2 = -0.711826026067926
|
||
|
|
rPT2 = -0.592280546128269
|
||
|
|
E+PT2 = -247.426544966828 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.306999486889 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.154876 s ] [ CPU TIME: 993.616088 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.596123083592
|
||
|
|
Vee = 288.721985976723
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.637440761377
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.212638 s ] [ CPU TIME: 997.656107 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.226337 s ] [ CPU TIME: 998.621068 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.234141 s ] [ CPU TIME: 999.167118 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.793957 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.275213 s ] [ CPU TIME: 1046.708209 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.7459814980835
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 5
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 5
|
||
|
|
* Number of unique alpha determinants 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.894848 s ] [ CPU TIME: 1068.093683 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.895229 s ] [ CPU TIME: 1068.121681 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.7459814980835
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.598829 s ] [ CPU TIME: 1099.611993 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.599113 s ] [ CPU TIME: 1099.612225 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6464452855288983E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
4 -247.4170300295 0.00 2.4971535945 0.1874869713 0.4784
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 57.990753 s ] [ CPU TIME: 1147.029415 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 57.991047 s ] [ CPU TIME: 1147.029657 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5168144324304304E-01
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.74598150
|
||
|
|
# PT2 -0.67104853 0.00000000
|
||
|
|
# rPT2 -0.56509970 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41703003 0.00000000
|
||
|
|
# E+rPT2 -247.31108120 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -246.745981498083
|
||
|
|
Variance = 2.49715359452625
|
||
|
|
PT norm = 0.432997657385317
|
||
|
|
PT2 = -0.671048531424469
|
||
|
|
rPT2 = -0.565099700158543
|
||
|
|
E+PT2 = -247.417030029508 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.311081198242 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.640635935951
|
||
|
|
Vee = 288.677638755429
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.695038277707
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5923 -247.39594147
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231728 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.289832 s ] [ CPU TIME: 1200.326026 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.7803139469607
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 10
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 10
|
||
|
|
* Number of unique alpha determinants 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.876583 s ] [ CPU TIME: 1218.100523 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.876979 s ] [ CPU TIME: 1218.128805 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.7803139469607
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 67.519256 s ] [ CPU TIME: 1247.183959 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 67.519539 s ] [ CPU TIME: 1247.184191 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 10
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6518604978919029E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
9 -247.4128765522 0.00 2.3864023369 0.1748917614 0.9000
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.748983 s ] [ CPU TIME: 1297.222352 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.749268 s ] [ CPU TIME: 1297.222588 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1079138413991778
|
||
|
|
|
||
|
|
Summary at N_det = 10
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.78031395
|
||
|
|
# PT2 -0.63256261 0.00000000
|
||
|
|
# rPT2 -0.53840075 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41287655 0.00000000
|
||
|
|
# E+rPT2 -247.31871470 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -246.780313946961
|
||
|
|
Variance = 2.38640233689894
|
||
|
|
PT norm = 0.418200623389914
|
||
|
|
PT2 = -0.632562605237659
|
||
|
|
rPT2 = -0.538400749769408
|
||
|
|
E+PT2 = -247.412876552198 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.318714696730 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.684107632441
|
||
|
|
Vee = 288.630939786001
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.750876494747
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5651 -247.47264889
|
||
|
|
-0.5923 -247.43505664
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 82.055524 s ] [ CPU TIME: 1351.200732 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.8087822744137
|
||
|
|
* S^2 of state 1 0.000000000000000
|
||
|
|
* Saved determinants 20
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 20
|
||
|
|
* Number of unique alpha determinants 20
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 83.654727 s ] [ CPU TIME: 1373.188948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 83.655063 s ] [ CPU TIME: 1373.213027 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.8087822744137
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.266984 s ] [ CPU TIME: 1401.867630 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.267281 s ] [ CPU TIME: 1401.867877 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 20
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6626909226179123E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
19 -247.4107470773 0.00 2.2950212164 0.1650658625 0.5350
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 95.671760 s ] [ CPU TIME: 1453.728958 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 95.672048 s ] [ CPU TIME: 1453.729196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1533691551171734
|
||
|
|
|
||
|
|
Summary at N_det = 20
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.80878227
|
||
|
|
# PT2 -0.60196480 0.00000000
|
||
|
|
# rPT2 -0.51667878 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41074708 0.00000000
|
||
|
|
# E+rPT2 -247.32546105 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -246.808782274414
|
||
|
|
Variance = 2.29502121642070
|
||
|
|
PT norm = 0.406282983282157
|
||
|
|
PT2 = -0.601964802931269
|
||
|
|
rPT2 = -0.516678775255821
|
||
|
|
E+PT2 = -247.410747077345 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.325461049670 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.681132208461
|
||
|
|
Vee = 288.573782432776
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.776590096540
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5384 -247.48592977
|
||
|
|
-0.5651 -247.47857874
|
||
|
|
-0.5923 -247.45224788
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.233929 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100.923126 s ] [ CPU TIME: 1518.589479 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.8394840129949
|
||
|
|
* S^2 of state 1 0.5951895071286510E-02
|
||
|
|
* Saved determinants 40
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 34
|
||
|
|
* Number of unique alpha determinants 35
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 102.575034 s ] [ CPU TIME: 1547.373499 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 102.575417 s ] [ CPU TIME: 1547.401179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.8394840129949
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 105.238395 s ] [ CPU TIME: 1583.375169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 105.238691 s ] [ CPU TIME: 1583.375413 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 40
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6843517720699310E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
39 -247.4126702351 0.00 2.2214251034 0.1547836219 0.6768
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 114.713966 s ] [ CPU TIME: 1659.460850 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 114.714252 s ] [ CPU TIME: 1659.461088 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.2002703929759493
|
||
|
|
|
||
|
|
Summary at N_det = 40
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.83948401
|
||
|
|
# PT2 -0.57318622 0.00000000
|
||
|
|
# rPT2 -0.49635812 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41267024 0.00000000
|
||
|
|
# E+rPT2 -247.33584213 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.951895071286510E-003
|
||
|
|
E = -246.839484012995
|
||
|
|
Variance = 2.22142510337836
|
||
|
|
PT norm = 0.393425497241903
|
||
|
|
PT2 = -0.573186222121855
|
||
|
|
rPT2 = -0.496358115288025
|
||
|
|
E+PT2 = -247.412670235117 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.335842128283 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.662861125468
|
||
|
|
Vee = 288.503248157051
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.798151550690
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5167 -247.58941325
|
||
|
|
-0.5384 -247.53677425
|
||
|
|
-0.5651 -247.50936424
|
||
|
|
-0.5923 -247.48002217
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.234879 GB ] [ VIRT MEM : 36.681946 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.963112 s ] [ CPU TIME: 1736.617869 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.8793574554087
|
||
|
|
* S^2 of state 1 0.8524197507572608E-02
|
||
|
|
* Saved determinants 80
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 46
|
||
|
|
* Number of unique alpha determinants 45
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.586978 s ] [ CPU TIME: 1764.950997 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.587359 s ] [ CPU TIME: 1764.978891 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.8793574554087
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125.237919 s ] [ CPU TIME: 1801.256098 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125.238204 s ] [ CPU TIME: 1801.256330 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 80
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7276734709739685E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
70 -247.4009932301 0.752E-02 2.0960051102 0.1367929874 1.0783
|
||
|
|
76 -247.4128857630 0.00 2.1214222205 0.1408750353 1.1571
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 135.330430 s ] [ CPU TIME: 1915.162895 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 135.330731 s ] [ CPU TIME: 1915.163146 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.2598405673851218
|
||
|
|
|
||
|
|
Summary at N_det = 80
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.87935746
|
||
|
|
# PT2 -0.53352831 0.00000000
|
||
|
|
# rPT2 -0.46764833 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41288576 0.00000000
|
||
|
|
# E+rPT2 -247.34700579 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 80
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.524197507572608E-003
|
||
|
|
E = -246.879357455409
|
||
|
|
Variance = 2.12142222053910
|
||
|
|
PT norm = 0.375333232335858
|
||
|
|
PT2 = -0.533528307640734
|
||
|
|
rPT2 = -0.467648332319287
|
||
|
|
E+PT2 = -247.412885763049 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.347005787728 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.683217618512
|
||
|
|
Vee = 288.442606246377
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.839276511995
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4964 -247.52884857
|
||
|
|
-0.5167 -247.55133069
|
||
|
|
-0.5384 -247.53837052
|
||
|
|
-0.5651 -247.52137816
|
||
|
|
-0.5923 -247.49807945
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.237614 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.620432 s ] [ CPU TIME: 1981.650125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.9191428762994
|
||
|
|
* S^2 of state 1 0.9392805569886947E-02
|
||
|
|
* Saved determinants 160
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 92
|
||
|
|
* Number of unique alpha determinants 92
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 142.236608 s ] [ CPU TIME: 2009.840069 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 142.237003 s ] [ CPU TIME: 2009.868691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 160
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.9191428762994
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.890183 s ] [ CPU TIME: 2046.159986 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.890468 s ] [ CPU TIME: 2046.160219 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 160
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 160
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8143168687820435E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
17 -247.3957548737 0.193E-01 1.9838951103 0.1217485800 1.0000
|
||
|
|
154 -247.4117746315 0.00 2.0045871902 0.1274081873 1.8711
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.538218 s ] [ CPU TIME: 2213.265950 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.538516 s ] [ CPU TIME: 2213.266197 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 160
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3182283282708769
|
||
|
|
|
||
|
|
Summary at N_det = 160
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.91914288
|
||
|
|
# PT2 -0.49263176 0.00000000
|
||
|
|
# rPT2 -0.43695953 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41177463 0.00000000
|
||
|
|
# E+rPT2 -247.35610241 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 160
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.392805569886947E-003
|
||
|
|
E = -246.919142876299
|
||
|
|
Variance = 2.00458719020662
|
||
|
|
PT norm = 0.356942834754954
|
||
|
|
PT2 = -0.492631755211012
|
||
|
|
rPT2 = -0.436959533173405
|
||
|
|
E+PT2 = -247.411774631510 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.356102409473 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.698101640664
|
||
|
|
Vee = 288.383470288247
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.873511071386
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4676 -247.48562379
|
||
|
|
-0.4964 -247.50536275
|
||
|
|
-0.5167 -247.52380624
|
||
|
|
-0.5384 -247.52348887
|
||
|
|
-0.5651 -247.51665343
|
||
|
|
-0.5923 -247.50188462
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247181 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 160.922573 s ] [ CPU TIME: 2283.564966 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -246.9670998515947
|
||
|
|
* S^2 of state 1 0.1714976097041446E-01
|
||
|
|
* Saved determinants 320
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 143
|
||
|
|
* Number of unique alpha determinants 143
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 162.548879 s ] [ CPU TIME: 2313.477464 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 162.549278 s ] [ CPU TIME: 2313.506351 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 320
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -246.9670998515947
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 165.217197 s ] [ CPU TIME: 2349.893042 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 165.217489 s ] [ CPU TIME: 2349.893283 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 320
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 320
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9876036643981933E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.3123829412 0.113 1.6334035520 0.0827626487 1.1145
|
||
|
|
198 -247.4068680020 0.308E-02 1.8166658980 0.1122747976 2.1241
|
||
|
|
313 -247.4112722610 0.00 1.8566816863 0.1125168058 3.0156
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 180.086569 s ] [ CPU TIME: 2600.870216 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 180.086873 s ] [ CPU TIME: 2600.870471 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 320
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3868682475665584
|
||
|
|
|
||
|
|
Summary at N_det = 320
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -246.96709985
|
||
|
|
# PT2 -0.44417241 0.00000000
|
||
|
|
# rPT2 -0.39925007 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41127226 0.00000000
|
||
|
|
# E+rPT2 -247.36634992 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 320
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.714976097041446E-002
|
||
|
|
E = -246.967099851595
|
||
|
|
Variance = 1.85668168633089
|
||
|
|
PT norm = 0.335435248361839
|
||
|
|
PT2 = -0.444172409429614
|
||
|
|
rPT2 = -0.399250067141969
|
||
|
|
E+PT2 = -247.411272261024 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.366349918737 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.704412441018
|
||
|
|
Vee = 288.309512872512
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.905822312180
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4370 -247.47484572
|
||
|
|
-0.4676 -247.47922255
|
||
|
|
-0.4964 -247.49126493
|
||
|
|
-0.5167 -247.50475345
|
||
|
|
-0.5384 -247.50835351
|
||
|
|
-0.5651 -247.50704712
|
||
|
|
-0.5923 -247.49887677
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.259659 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 186.300054 s ] [ CPU TIME: 2690.282031 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.0238650279586
|
||
|
|
* S^2 of state 1 0.1332663193509388E-01
|
||
|
|
* Saved determinants 640
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 231
|
||
|
|
* Number of unique alpha determinants 231
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 188.894871 s ] [ CPU TIME: 2723.689808 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 188.895258 s ] [ CPU TIME: 2723.717789 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 640
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -247.0238650279586
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 191.899956 s ] [ CPU TIME: 2766.406070 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 191.900246 s ] [ CPU TIME: 2766.406308 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 640
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 640
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1334177255630493E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.3223379766 0.952E-01 1.4133550440 0.0706351698 1.6078
|
||
|
|
218 -247.4135648886 0.471E-02 1.6723819546 0.0963774684 2.6419
|
||
|
|
353 -247.4139093540 0.386E-02 1.6942932740 0.0958375382 3.6421
|
||
|
|
482 -247.4142674193 0.324E-02 1.7088861072 0.0955818225 4.6615
|
||
|
|
625 -247.4147360539 0.279E-02 1.7120390953 0.0956619805 5.6632
|
||
|
|
628 -247.4137723050 0.00 1.6968234124 0.0958091998 5.7130
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 207.225483 s ] [ CPU TIME: 3206.164781 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 207.225775 s ] [ CPU TIME: 3206.165031 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 640
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4645322461750859
|
||
|
|
|
||
|
|
Summary at N_det = 640
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.02386503
|
||
|
|
# PT2 -0.38990728 0.00000000
|
||
|
|
# rPT2 -0.35581676 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -247.41377230 0.00000000
|
||
|
|
# E+rPT2 -247.37968179 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 640
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.332663193509388E-002
|
||
|
|
E = -247.023865027959
|
||
|
|
Variance = 1.69682341239086
|
||
|
|
PT norm = 0.309530612066970
|
||
|
|
PT2 = -0.389907277030425
|
||
|
|
rPT2 = -0.355816758153935
|
||
|
|
E+PT2 = -247.413772304989 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -247.379681786113 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.706540120723
|
||
|
|
Vee = 288.226604727203
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.934092960830
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3993 -247.48889985
|
||
|
|
-0.4370 -247.48300551
|
||
|
|
-0.4676 -247.48275547
|
||
|
|
-0.4964 -247.48857929
|
||
|
|
-0.5167 -247.49707482
|
||
|
|
-0.5384 -247.50051336
|
||
|
|
-0.5651 -247.50090054
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 348
|
||
|
|
* Number of unique beta determinants 348
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.279844 s ] [ CPU TIME: 3285.397811 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.292253 s ] [ CPU TIME: 3286.264153 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.293389 s ] [ CPU TIME: 3286.345588 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.297034 s ] [ CPU TIME: 3286.604266 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.297348 s ] [ CPU TIME: 3286.627865 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1280
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2850163727998734E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.0242702150 0.013455 0.158E-01
|
||
|
|
2 -247.0842644265 0.016670 0.215E-03
|
||
|
|
3 -247.0851038525 0.016940 0.151E-04
|
||
|
|
4 -247.0851527970 0.017036 0.266E-05
|
||
|
|
5 -247.0851557701 0.017026 0.247E-06
|
||
|
|
6 -247.0851562491 0.017036 0.959E-08
|
||
|
|
7 -247.0851562850 0.017034 0.429E-09
|
||
|
|
8 -247.0851562868 0.017033 0.203E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.369229 s ] [ CPU TIME: 3291.742986 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213.369586 s ] [ CPU TIME: 3291.769919 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.0851562867512
|
||
|
|
* S^2 of state 1 0.1703338360605804E-01
|
||
|
|
* Saved determinants 1280
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 215.540900 s ] [ CPU TIME: 3339.147605 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 215.541286 s ] [ CPU TIME: 3339.175794 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 53
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -247.0851562867512
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 218.579592 s ] [ CPU TIME: 3381.933983 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 218.579922 s ] [ CPU TIME: 3381.934260 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 53
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1280
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2027479410171509E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4211019744 0.515E-03 1.5316878321 0.0794583224 2.7025
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 231.597602 s ] [ CPU TIME: 3654.593133 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 231.597909 s ] [ CPU TIME: 3654.593390 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 53
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5430571735686348
|
||
|
|
|
||
|
|
Summary at N_det = 1280
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.08515629
|
||
|
|
# PT2 -0.33604144 0.00034967
|
||
|
|
# rPT2 -0.31130398 0.00032393
|
||
|
|
#
|
||
|
|
# E+PT2 -247.42119773 0.00034967
|
||
|
|
# E+rPT2 -247.39646027 0.00032393
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1280
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.703338360605804E-002
|
||
|
|
E = -247.085156286751
|
||
|
|
Variance = 1.53288791707816
|
||
|
|
PT norm = 0.281893626518133
|
||
|
|
PT2 = -0.336041443985052
|
||
|
|
rPT2 = -0.311303979377852
|
||
|
|
E+PT2 = -247.421197730736 +/- 3.496709710835636E-004
|
||
|
|
E+rPT2 = -247.396460266129 +/- 3.239301780171892E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.719369235494
|
||
|
|
Vee = 288.145711792676
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.966523751335
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3558 -247.51380202
|
||
|
|
-0.3993 -247.50258032
|
||
|
|
-0.4370 -247.49510189
|
||
|
|
-0.4676 -247.49214628
|
||
|
|
-0.4964 -247.49392255
|
||
|
|
-0.5167 -247.49859091
|
||
|
|
-0.5384 -247.50066509
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 648
|
||
|
|
* Number of unique beta determinants 648
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.263828 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 236.969024 s ] [ CPU TIME: 3720.543712 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2560
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5433950573205948E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.0852576139 0.017061 0.162E-01
|
||
|
|
2 -247.1465840332 0.020779 0.207E-03
|
||
|
|
3 -247.1473732653 0.021220 0.135E-04
|
||
|
|
4 -247.1474132538 0.021274 0.358E-05
|
||
|
|
5 -247.1474179247 0.021218 0.471E-06
|
||
|
|
6 -247.1474187860 0.021228 0.194E-07
|
||
|
|
7 -247.1474188688 0.021230 0.136E-08
|
||
|
|
8 -247.1474188743 0.021230 0.849E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 237.013930 s ] [ CPU TIME: 3723.722661 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 237.014327 s ] [ CPU TIME: 3723.751125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.1474188742779
|
||
|
|
* S^2 of state 1 0.2122996961277945E-01
|
||
|
|
* Saved determinants 2560
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 238.645260 s ] [ CPU TIME: 3754.060181 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 238.645664 s ] [ CPU TIME: 3754.088407 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -247.1474188742779
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 241.316837 s ] [ CPU TIME: 3790.088587 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 241.317129 s ] [ CPU TIME: 3790.088826 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2560
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3413818478584289E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4315572259 0.890E-03 1.3780854871 0.0638885439 4.6303
|
||
|
|
7 -247.4315360917 0.277E-03 1.3754815048 0.0639285801 5.6473
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 256.470231 s ] [ CPU TIME: 4269.694068 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 256.470559 s ] [ CPU TIME: 4269.694345 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 68
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6179951268519069
|
||
|
|
|
||
|
|
Summary at N_det = 2560
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.14741887
|
||
|
|
# PT2 -0.28426374 0.00027813
|
||
|
|
# rPT2 -0.26717939 0.00026141
|
||
|
|
#
|
||
|
|
# E+PT2 -247.43168261 0.00027813
|
||
|
|
# E+rPT2 -247.41459826 0.00026141
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2560
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.122996961277945E-002
|
||
|
|
E = -247.147418874278
|
||
|
|
Variance = 1.37690585931269
|
||
|
|
PT norm = 0.252870283742998
|
||
|
|
PT2 = -0.284263738321883
|
||
|
|
rPT2 = -0.267179385255389
|
||
|
|
E+PT2 = -247.431682612600 +/- 2.781263239417573E-004
|
||
|
|
E+rPT2 = -247.414598259533 +/- 2.614108316902389E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.730037895009
|
||
|
|
Vee = 288.062836059769
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 246.997805556231
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3113 -247.52442585
|
||
|
|
-0.3558 -247.51958706
|
||
|
|
-0.3993 -247.51148838
|
||
|
|
-0.4370 -247.50475275
|
||
|
|
-0.4676 -247.50105609
|
||
|
|
-0.4964 -247.50083999
|
||
|
|
-0.5167 -247.50318288
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1134
|
||
|
|
* Number of unique beta determinants 1133
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.283848 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.818822 s ] [ CPU TIME: 4336.714382 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5120
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1026475057005882E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.1474403657 0.021225 0.155E-01
|
||
|
|
2 -247.2097453049 0.018593 0.322E-03
|
||
|
|
3 -247.2110438410 0.019358 0.318E-04
|
||
|
|
4 -247.2111151575 0.019333 0.680E-05
|
||
|
|
5 -247.2111230530 0.019423 0.372E-06
|
||
|
|
6 -247.2111239824 0.019423 0.195E-07
|
||
|
|
7 -247.2111240700 0.019417 0.217E-08
|
||
|
|
8 -247.2111240799 0.019414 0.180E-09
|
||
|
|
9 -247.2111240806 0.019414 0.140E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.907359 s ] [ CPU TIME: 4342.977015 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 261.907774 s ] [ CPU TIME: 4343.006721 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.2111240806406
|
||
|
|
* S^2 of state 1 0.1941409315843108E-01
|
||
|
|
* Saved determinants 5120
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 263.650731 s ] [ CPU TIME: 4374.850182 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 263.651130 s ] [ CPU TIME: 4374.879063 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 83
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -247.2111240806406
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 266.318460 s ] [ CPU TIME: 4410.923210 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 266.318773 s ] [ CPU TIME: 4410.923468 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 83
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5120
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6186451911926270E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4472128213 0.174E-03 1.2212418174 0.0502657749 8.4004
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 284.817733 s ] [ CPU TIME: 5094.862363 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 284.818033 s ] [ CPU TIME: 5094.862612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 83
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6872791653455508
|
||
|
|
|
||
|
|
Summary at N_det = 5120
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.21112408
|
||
|
|
# PT2 -0.23702131 0.00032070
|
||
|
|
# rPT2 -0.22565878 0.00030533
|
||
|
|
#
|
||
|
|
# E+PT2 -247.44814539 0.00032070
|
||
|
|
# E+rPT2 -247.43678286 0.00030533
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5120
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.941409315843108E-002
|
||
|
|
E = -247.211124080641
|
||
|
|
Variance = 1.23080037216105
|
||
|
|
PT norm = 0.224394161237860
|
||
|
|
PT2 = -0.237021312838892
|
||
|
|
rPT2 = -0.225658775288849
|
||
|
|
E+PT2 = -247.448145393479 +/- 3.207004480273665E-004
|
||
|
|
E+rPT2 = -247.436782855929 +/- 3.053264260063879E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.733351443787
|
||
|
|
Vee = 287.974838473303
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.025411485111
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2672 -247.55735307
|
||
|
|
-0.3113 -247.54197923
|
||
|
|
-0.3558 -247.53312059
|
||
|
|
-0.3993 -247.52443588
|
||
|
|
-0.4370 -247.51734127
|
||
|
|
-0.4676 -247.51284201
|
||
|
|
-0.4964 -247.51115565
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2055
|
||
|
|
* Number of unique beta determinants 2054
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.333485 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 290.194428 s ] [ CPU TIME: 5164.116872 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 10240
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1977568864822388E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.2111287144 0.019416 0.153E-01
|
||
|
|
2 -247.2721618705 0.014844 0.359E-03
|
||
|
|
3 -247.2736550174 0.015592 0.237E-04
|
||
|
|
4 -247.2737551349 0.015786 0.241E-05
|
||
|
|
5 -247.2737650512 0.015891 0.218E-06
|
||
|
|
6 -247.2737659205 0.015913 0.169E-07
|
||
|
|
7 -247.2737659924 0.015916 0.156E-08
|
||
|
|
8 -247.2737659992 0.015915 0.146E-09
|
||
|
|
9 -247.2737659999 0.015914 0.149E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.349277 GB ] [ VIRT MEM : 37.328926 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 290.397319 s ] [ CPU TIME: 5178.670728 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.344826 GB ] [ VIRT MEM : 37.322037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 290.398331 s ] [ CPU TIME: 5178.743837 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.2737659998685
|
||
|
|
* S^2 of state 1 0.1591422183436729E-01
|
||
|
|
* Saved determinants 10240
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 292.230036 s ] [ CPU TIME: 5215.599311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 292.230449 s ] [ CPU TIME: 5215.629642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 99
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -247.2737659998685
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 294.892195 s ] [ CPU TIME: 5252.215467 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 294.892504 s ] [ CPU TIME: 5252.215725 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 99
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 10576
|
||
|
|
* Number of fragmented tasks 336
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1173535466194153
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4660660838 0.152E-02 1.0939842161 0.0374599763 8.6878
|
||
|
|
6 -247.4663475382 0.719E-03 1.0969988527 0.0374841037 9.8204
|
||
|
|
8 -247.4664487551 0.469E-03 1.0984373288 0.0374865541 11.7350
|
||
|
|
9 -247.4662064520 0.501E-03 1.0965696859 0.0374527407 12.7955
|
||
|
|
12 -247.4662104022 0.409E-03 1.0965465563 0.0374543308 14.6767
|
||
|
|
14 -247.4663423371 0.401E-03 1.0975054226 0.0374725292 16.0666
|
||
|
|
18 -247.4663917075 0.420E-03 1.0973846690 0.0374877357 17.6786
|
||
|
|
20 -247.4663376395 0.381E-03 1.0971702955 0.0374772571 19.2141
|
||
|
|
24 -247.4662226343 0.357E-03 1.0964849204 0.0374587845 21.1074
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 324.767513 s ] [ CPU TIME: 6793.559218 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 324.767838 s ] [ CPU TIME: 6793.559492 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 99
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7506914738796946
|
||
|
|
|
||
|
|
Summary at N_det = 10240
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.27376600
|
||
|
|
# PT2 -0.19245663 0.00035682
|
||
|
|
# rPT2 -0.18550774 0.00034394
|
||
|
|
#
|
||
|
|
# E+PT2 -247.46622263 0.00035682
|
||
|
|
# E+rPT2 -247.45927374 0.00034394
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10240
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.591422183436729E-002
|
||
|
|
E = -247.273765999868
|
||
|
|
Variance = 1.09648492038905
|
||
|
|
PT norm = 0.193542720183389
|
||
|
|
PT2 = -0.192456634439618
|
||
|
|
rPT2 = -0.185507739978024
|
||
|
|
E+PT2 = -247.466222634308 +/- 3.568243613983714E-004
|
||
|
|
E+rPT2 = -247.459273739846 +/- 3.439407586277896E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.817910372597
|
||
|
|
Vee = 287.948843173831
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.073323794165
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2257 -247.56318720
|
||
|
|
-0.2672 -247.56055671
|
||
|
|
-0.3113 -247.55099084
|
||
|
|
-0.3558 -247.54305093
|
||
|
|
-0.3993 -247.53512545
|
||
|
|
-0.4370 -247.52838749
|
||
|
|
-0.4676 -247.52371520
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3970
|
||
|
|
* Number of unique beta determinants 3970
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.480038 GB ] [ VIRT MEM : 37.443306 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 330.163338 s ] [ CPU TIME: 6867.432459 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20480
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3901321813464165E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.2737747033 0.015920 0.120E-01
|
||
|
|
2 -247.3247042937 0.009744 0.365E-03
|
||
|
|
3 -247.3260107778 0.009925 0.627E-04
|
||
|
|
4 -247.3261239207 0.009892 0.124E-04
|
||
|
|
5 -247.3261460936 0.009956 0.123E-05
|
||
|
|
6 -247.3261507901 0.010008 0.135E-06
|
||
|
|
7 -247.3261514044 0.010035 0.138E-07
|
||
|
|
8 -247.3261514661 0.010043 0.125E-08
|
||
|
|
9 -247.3261514716 0.010045 0.118E-09
|
||
|
|
10 -247.3261514721 0.010046 0.132E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.507195 GB ] [ VIRT MEM : 37.738445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 330.745519 s ] [ CPU TIME: 6909.230053 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.497196 GB ] [ VIRT MEM : 37.724575 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 330.747220 s ] [ CPU TIME: 6909.352439 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.3261514720882
|
||
|
|
* S^2 of state 1 0.1004579105222923E-01
|
||
|
|
* Saved determinants 20480
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 332.902600 s ] [ CPU TIME: 6952.497869 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 332.903053 s ] [ CPU TIME: 6952.530513 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -247.3261514720882
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 335.564902 s ] [ CPU TIME: 6989.158048 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 335.565239 s ] [ CPU TIME: 6989.158331 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 21208
|
||
|
|
* Number of fragmented tasks 364
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2282939016819000
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4813948524 0.914E-03 0.9689046585 0.0274122909 11.5941
|
||
|
|
6 -247.4818353315 0.605E-03 0.9730942386 0.0274517984 13.6929
|
||
|
|
7 -247.4822194377 0.726E-03 0.9757429047 0.0275079978 15.0709
|
||
|
|
8 -247.4822363520 0.703E-03 0.9759124132 0.0275089943 16.2296
|
||
|
|
9 -247.4822386608 0.617E-03 0.9765924291 0.0275002729 17.4765
|
||
|
|
12 -247.4824831060 0.586E-03 0.9789007500 0.0275293293 19.4676
|
||
|
|
14 -247.4823042543 0.489E-03 0.9778046720 0.0275002290 21.1317
|
||
|
|
17 -247.4822828662 0.402E-03 0.9781743280 0.0274881885 22.5497
|
||
|
|
18 -247.4822709527 0.356E-03 0.9782028910 0.0274844539 23.7105
|
||
|
|
19 -247.4822666926 0.337E-03 0.9779715910 0.0274869557 24.9886
|
||
|
|
20 -247.4823258146 0.325E-03 0.9783554549 0.0274959514 26.2045
|
||
|
|
23 -247.4822304798 0.292E-03 0.9775474359 0.0274840619 27.9045
|
||
|
|
24 -247.4823357694 0.325E-03 0.9783298294 0.0274985002 29.1717
|
||
|
|
27 -247.4822418780 0.303E-03 0.9775553286 0.0274858215 31.5333
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 376.580693 s ] [ CPU TIME: 9327.008160 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 376.581030 s ] [ CPU TIME: 9327.008448 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8009203724299421
|
||
|
|
|
||
|
|
Summary at N_det = 20480
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.32615147
|
||
|
|
# PT2 -0.15603713 0.00029657
|
||
|
|
# rPT2 -0.15186408 0.00028864
|
||
|
|
#
|
||
|
|
# E+PT2 -247.48218860 0.00029657
|
||
|
|
# E+rPT2 -247.47801555 0.00028864
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20480
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.004579105222923E-002
|
||
|
|
E = -247.326151472088
|
||
|
|
Variance = 0.977121893019811
|
||
|
|
PT norm = 0.165767366266336
|
||
|
|
PT2 = -0.156037126261965
|
||
|
|
rPT2 = -0.151864080570203
|
||
|
|
E+PT2 = -247.482188598350 +/- 2.965679097562683E-004
|
||
|
|
E+rPT2 = -247.478015552658 +/- 2.886365188894215E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.867010131291
|
||
|
|
Vee = 287.912616350853
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.106264903618
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1855 -247.56261420
|
||
|
|
-0.2257 -247.56289670
|
||
|
|
-0.2672 -247.56149046
|
||
|
|
-0.3113 -247.55518971
|
||
|
|
-0.3558 -247.54888769
|
||
|
|
-0.3993 -247.54222294
|
||
|
|
-0.4370 -247.53628333
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 7693
|
||
|
|
* Number of unique beta determinants 7693
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.752277 GB ] [ VIRT MEM : 37.939518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 382.259750 s ] [ CPU TIME: 9419.192240 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 40960
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7717218250036240E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.3261517551 0.010045 0.814E-02
|
||
|
|
2 -247.3625667728 0.006454 0.285E-03
|
||
|
|
3 -247.3634830942 0.006466 0.583E-04
|
||
|
|
4 -247.3635728874 0.006377 0.807E-05
|
||
|
|
5 -247.3635915965 0.006326 0.667E-06
|
||
|
|
6 -247.3635947453 0.006297 0.967E-07
|
||
|
|
7 -247.3635952191 0.006287 0.154E-07
|
||
|
|
8 -247.3635952952 0.006284 0.223E-08
|
||
|
|
9 -247.3635953060 0.006284 0.302E-09
|
||
|
|
10 -247.3635953074 0.006284 0.394E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.795368 GB ] [ VIRT MEM : 37.984383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 383.942865 s ] [ CPU TIME: 9540.075272 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.775337 GB ] [ VIRT MEM : 37.956543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 383.945907 s ] [ CPU TIME: 9540.294178 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.3635953073737
|
||
|
|
* S^2 of state 1 0.6284173337670062E-02
|
||
|
|
* Saved determinants 40960
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 387.048708 s ] [ CPU TIME: 9593.077849 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 387.049191 s ] [ CPU TIME: 9593.112992 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -247.3635953073737
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 389.721534 s ] [ CPU TIME: 9630.029744 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 389.721934 s ] [ CPU TIME: 9630.030088 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 48292
|
||
|
|
* Number of fragmented tasks 6114
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4501745522022247
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.4962128904 0.196E-02 0.8983026092 0.0212551669 15.1277
|
||
|
|
5 -247.4962319591 0.103E-02 0.9027723699 0.0211892207 17.1188
|
||
|
|
6 -247.4962346906 0.758E-03 0.9015463888 0.0212110457 19.3558
|
||
|
|
7 -247.4958220829 0.675E-03 0.8980438199 0.0211645132 20.8510
|
||
|
|
9 -247.4956608257 0.669E-03 0.8961286373 0.0211556692 24.0527
|
||
|
|
11 -247.4951632116 0.650E-03 0.8907648579 0.0211174072 25.3328
|
||
|
|
12 -247.4950837958 0.654E-03 0.8895195468 0.0211174182 27.8531
|
||
|
|
14 -247.4953055908 0.617E-03 0.8907743771 0.0211531731 30.1788
|
||
|
|
17 -247.4951423345 0.584E-03 0.8890851321 0.0211402319 31.8298
|
||
|
|
18 -247.4951709471 0.551E-03 0.8895351402 0.0211396063 33.7207
|
||
|
|
19 -247.4952757137 0.531E-03 0.8909295586 0.0211442386 35.1606
|
||
|
|
20 -247.4953586437 0.569E-03 0.8919580133 0.0211479315 36.5622
|
||
|
|
22 -247.4953052207 0.519E-03 0.8915003982 0.0211400520 37.8891
|
||
|
|
24 -247.4954441521 0.477E-03 0.8925042589 0.0211613750 39.7667
|
||
|
|
26 -247.4955536714 0.412E-03 0.8932607606 0.0211764564 40.9330
|
||
|
|
27 -247.4954920571 0.401E-03 0.8926961671 0.0211698648 43.1463
|
||
|
|
29 -247.4954310036 0.375E-03 0.8921931467 0.0211632916 46.0119
|
||
|
|
30 -247.4954826608 0.366E-03 0.8928123245 0.0211661244 48.0546
|
||
|
|
32 -247.4954926537 0.326E-03 0.8928544922 0.0211681143 49.2867
|
||
|
|
34 -247.4955147547 0.297E-03 0.8930549797 0.0211705546 52.7418
|
||
|
|
38 -247.4954946751 0.267E-03 0.8928872878 0.0211681774 54.6699
|
||
|
|
40 -247.4954043840 0.237E-03 0.8917772310 0.0211637778 55.7697
|
||
|
|
41 -247.4953996890 0.231E-03 0.8916698792 0.0211639888 57.9639
|
||
|
|
42 -247.4953956068 0.213E-03 0.8916126957 0.0211635960 59.1965
|
||
|
|
43 -247.4953669699 0.210E-03 0.8915355478 0.0211574502 60.3967
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 458.796492 s ] [ CPU TIME: 13976.206421 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 458.796891 s ] [ CPU TIME: 13976.206767 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8340200273350019
|
||
|
|
|
||
|
|
Summary at N_det = 40960
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.36359531
|
||
|
|
# PT2 -0.13177166 0.00020979
|
||
|
|
# rPT2 -0.12904147 0.00020544
|
||
|
|
#
|
||
|
|
# E+PT2 -247.49536697 0.00020979
|
||
|
|
# E+rPT2 -247.49263678 0.00020544
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40960
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.284173337670062E-003
|
||
|
|
E = -247.363595307374
|
||
|
|
Variance = 0.891535547770295
|
||
|
|
PT norm = 0.145456007826781
|
||
|
|
PT2 = -0.131771662542176
|
||
|
|
rPT2 = -0.129041473981023
|
||
|
|
E+PT2 = -247.495366969916 +/- 2.097877103203023E-004
|
||
|
|
E+rPT2 = -247.492636781355 +/- 2.054411004655187E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.851481419208
|
||
|
|
Vee = 287.851480763171
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.114427943932
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1519 -247.57530678
|
||
|
|
-0.1855 -247.56810703
|
||
|
|
-0.2257 -247.56600688
|
||
|
|
-0.2672 -247.56409642
|
||
|
|
-0.3113 -247.55894972
|
||
|
|
-0.3558 -247.55354708
|
||
|
|
-0.3993 -247.54774097
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 14948
|
||
|
|
* Number of unique beta determinants 14955
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.064735 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 464.612501 s ] [ CPU TIME: 14079.339458 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 81920
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1529465466737747
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.3635968773 0.006285 0.542E-02
|
||
|
|
2 -247.3896087117 0.004031 0.256E-03
|
||
|
|
3 -247.3903230092 0.004071 0.547E-04
|
||
|
|
4 -247.3904015182 0.004033 0.483E-05
|
||
|
|
5 -247.3904148885 0.003994 0.400E-06
|
||
|
|
6 -247.3904168851 0.003972 0.722E-07
|
||
|
|
7 -247.3904172551 0.003963 0.139E-07
|
||
|
|
8 -247.3904173243 0.003960 0.223E-08
|
||
|
|
9 -247.3904173350 0.003959 0.344E-09
|
||
|
|
10 -247.3904173366 0.003959 0.512E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.145748 GB ] [ VIRT MEM : 38.279152 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 469.631169 s ] [ CPU TIME: 14439.771076 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.105644 GB ] [ VIRT MEM : 38.223480 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 469.636783 s ] [ CPU TIME: 14440.174786 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.3904173365907
|
||
|
|
* S^2 of state 1 0.3958797482665903E-02
|
||
|
|
* Saved determinants 81920
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 472.354667 s ] [ CPU TIME: 14508.356221 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 472.355264 s ] [ CPU TIME: 14508.400603 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* PT2 Energy denominator -247.3904173365907
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 475.041450 s ] [ CPU TIME: 14546.275051 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 475.041947 s ] [ CPU TIME: 14546.275496 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* Number of tasks 99840
|
||
|
|
* Number of fragmented tasks 7625
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8939358532428742
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.5061911667 0.144E-02 0.8339960365 0.0171231166 20.9953
|
||
|
|
4 -247.5068990417 0.124E-02 0.8409190863 0.0171934914 24.3714
|
||
|
|
5 -247.5055222572 0.158E-02 0.8286492789 0.0170383251 27.1012
|
||
|
|
6 -247.5061203274 0.131E-02 0.8333549604 0.0171189326 30.0209
|
||
|
|
7 -247.5061374072 0.119E-02 0.8328312779 0.0171302254 33.1718
|
||
|
|
8 -247.5060087051 0.103E-02 0.8312824139 0.0171238379 35.8841
|
||
|
|
9 -247.5063323867 0.106E-02 0.8350449671 0.0171481159 38.4053
|
||
|
|
11 -247.5062565166 0.905E-03 0.8342989609 0.0171399977 41.1416
|
||
|
|
12 -247.5064286002 0.842E-03 0.8351298330 0.0171731083 43.0623
|
||
|
|
13 -247.5062296689 0.819E-03 0.8328033925 0.0171593116 44.2127
|
||
|
|
14 -247.5061103297 0.767E-03 0.8313286276 0.0171521065 47.8369
|
||
|
|
15 -247.5061749913 0.716E-03 0.8322731113 0.0171538131 48.9325
|
||
|
|
17 -247.5062707413 0.653E-03 0.8328652694 0.0171691475 52.0203
|
||
|
|
19 -247.5058220613 0.715E-03 0.8299720024 0.0170994727 55.4623
|
||
|
|
20 -247.5057286825 0.684E-03 0.8290373894 0.0170908077 57.2652
|
||
|
|
23 -247.5054267212 0.644E-03 0.8276104853 0.0170348347 60.4293
|
||
|
|
25 -247.5054159967 0.589E-03 0.8277949669 0.0170285588 62.8243
|
||
|
|
26 -247.5053491428 0.570E-03 0.8271979214 0.0170218065 63.8673
|
||
|
|
27 -247.5054144245 0.552E-03 0.8275878744 0.0170321158 67.0022
|
||
|
|
29 -247.5055871216 0.464E-03 0.8292890225 0.0170493733 70.3607
|
||
|
|
30 -247.5057062087 0.464E-03 0.8304982386 0.0170616347 72.2694
|
||
|
|
31 -247.5056201075 0.457E-03 0.8296406675 0.0170532101 73.8897
|
||
|
|
33 -247.5055993874 0.456E-03 0.8294496721 0.0170504816 76.7343
|
||
|
|
34 -247.5055400790 0.446E-03 0.8289387669 0.0170434195 79.5444
|
||
|
|
36 -247.5056649846 0.400E-03 0.8296341563 0.0170640755 81.4553
|
||
|
|
38 -247.5057263496 0.383E-03 0.8297249358 0.0170786102 82.8974
|
||
|
|
39 -247.5056565280 0.370E-03 0.8291086476 0.0170709168 84.8007
|
||
|
|
41 -247.5057082222 0.369E-03 0.8295671867 0.0170768051 87.4985
|
||
|
|
42 -247.5056944070 0.338E-03 0.8294339012 0.0170749150 90.0671
|
||
|
|
43 -247.5057411798 0.333E-03 0.8297985534 0.0170811576 92.3103
|
||
|
|
46 -247.5057006438 0.278E-03 0.8290882968 0.0170824871 93.7409
|
||
|
|
47 -247.5056491335 0.277E-03 0.8286835440 0.0170754286 94.9420
|
||
|
|
48 -247.5056895831 0.274E-03 0.8290869354 0.0170791108 97.8592
|
||
|
|
50 -247.5056935954 0.273E-03 0.8292396668 0.0170769245 99.5119
|
||
|
|
51 -247.5056845621 0.268E-03 0.8291564691 0.0170757096 102.0023
|
||
|
|
54 -247.5057426200 0.251E-03 0.8297167072 0.0170817248 105.4233
|
||
|
|
58 -247.5058928307 0.235E-03 0.8312175340 0.0170962496 107.2673
|
||
|
|
62 -247.5058208372 0.206E-03 0.8306705010 0.0170863121 109.0383
|
||
|
|
63 -247.5058361102 0.203E-03 0.8307994115 0.0170881286 110.4852
|
||
|
|
65 -247.5058426584 0.197E-03 0.8308257866 0.0170889280 111.9420
|
||
|
|
67 -247.5058548746 0.193E-03 0.8307534131 0.0170931346 113.0420
|
||
|
|
69 -247.5058948894 0.187E-03 0.8310071949 0.0170990099 114.6577
|
||
|
|
73 -247.5058903706 0.182E-03 0.8310089268 0.0170976579 117.5316
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 601.536949 s ] [ CPU TIME: 22999.572382 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 601.537430 s ] [ CPU TIME: 22999.572806 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8560636292039216
|
||
|
|
|
||
|
|
Summary at N_det = 81920
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.39041734
|
||
|
|
# PT2 -0.11547303 0.00018205
|
||
|
|
# rPT2 -0.11353190 0.00017899
|
||
|
|
#
|
||
|
|
# E+PT2 -247.50589037 0.00018205
|
||
|
|
# E+rPT2 -247.50394924 0.00017899
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 81920
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.958797482665903E-003
|
||
|
|
E = -247.390417336591
|
||
|
|
Variance = 0.831008926760812
|
||
|
|
PT norm = 0.130758012695796
|
||
|
|
PT2 = -0.115473034031480
|
||
|
|
rPT2 = -0.113531904371598
|
||
|
|
E+PT2 = -247.505890370622 +/- 1.820546835003276E-004
|
||
|
|
E+rPT2 = -247.503949240962 +/- 1.789943001924240E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.843427797466
|
||
|
|
Vee = 287.799576147489
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.131456908654
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1290 -247.58675780
|
||
|
|
-0.1519 -247.58013307
|
||
|
|
-0.1855 -247.57286125
|
||
|
|
-0.2257 -247.56957121
|
||
|
|
-0.2672 -247.56715073
|
||
|
|
-0.3113 -247.56248062
|
||
|
|
-0.3558 -247.55757874
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 28897
|
||
|
|
* Number of unique alpha determinants 28917
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.942226 GB ] [ VIRT MEM : 38.939880 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 614.594701 s ] [ CPU TIME: 23197.806656 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 163840
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3028350397944450
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.3904174688 0.003959 0.346E-02
|
||
|
|
2 -247.4083965855 0.002726 0.194E-03
|
||
|
|
3 -247.4089307978 0.002792 0.453E-04
|
||
|
|
4 -247.4089985708 0.002791 0.405E-05
|
||
|
|
5 -247.4090103486 0.002774 0.308E-06
|
||
|
|
6 -247.4090117935 0.002769 0.437E-07
|
||
|
|
7 -247.4090120035 0.002767 0.830E-08
|
||
|
|
8 -247.4090120452 0.002766 0.171E-08
|
||
|
|
9 -247.4090120539 0.002765 0.362E-09
|
||
|
|
10 -247.4090120558 0.002765 0.682E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.132584 GB ] [ VIRT MEM : 39.163548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 697.214721 s ] [ CPU TIME: 24482.225041 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.052147 GB ] [ VIRT MEM : 39.052700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 697.226218 s ] [ CPU TIME: 24483.051173 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.4090120557786
|
||
|
|
* S^2 of state 1 0.2765129910089229E-02
|
||
|
|
* Saved determinants 163840
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 701.075936 s ] [ CPU TIME: 24572.109019 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163837
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 701.076731 s ] [ CPU TIME: 24572.166264 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163837
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* PT2 Energy denominator -247.4090120557786
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 703.798983 s ] [ CPU TIME: 24611.875697 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163837
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 703.799660 s ] [ CPU TIME: 24611.876315 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163837
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* Number of tasks 196682
|
||
|
|
* Number of fragmented tasks 8903
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.781458374075592
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.5119930780 0.143E-02 0.7676662232 0.0144606417 42.1183
|
||
|
|
5 -247.5118179354 0.118E-02 0.7672843913 0.0144221891 46.9125
|
||
|
|
6 -247.5119252141 0.114E-02 0.7680488969 0.0144370923 51.6007
|
||
|
|
7 -247.5117791095 0.911E-03 0.7671837752 0.0144140065 55.2551
|
||
|
|
8 -247.5120890247 0.847E-03 0.7704723799 0.0144402954 59.8297
|
||
|
|
9 -247.5120690168 0.646E-03 0.7711158491 0.0144257018 64.3527
|
||
|
|
11 -247.5116411027 0.628E-03 0.7671027363 0.0143802815 70.6874
|
||
|
|
12 -247.5116243948 0.572E-03 0.7669709904 0.0143768784 73.3731
|
||
|
|
14 -247.5115183373 0.500E-03 0.7661244236 0.0143631195 74.9427
|
||
|
|
15 -247.5118437650 0.571E-03 0.7691130290 0.0143992357 83.2859
|
||
|
|
17 -247.5119337789 0.487E-03 0.7699772819 0.0144089926 85.0707
|
||
|
|
18 -247.5118946267 0.461E-03 0.7694557012 0.0144072404 89.6827
|
||
|
|
19 -247.5120970258 0.404E-03 0.7716104125 0.0144249194 94.5427
|
||
|
|
20 -247.5123097234 0.439E-03 0.7740479760 0.0144417548 95.9557
|
||
|
|
22 -247.5123146944 0.428E-03 0.7740390048 0.0144428271 100.0677
|
||
|
|
24 -247.5123752710 0.394E-03 0.7745272858 0.0144501412 102.8373
|
||
|
|
26 -247.5123644703 0.370E-03 0.7744233044 0.0144469108 104.8789
|
||
|
|
27 -247.5125238610 0.391E-03 0.7756148101 0.0144675075 110.8277
|
||
|
|
28 -247.5126970534 0.415E-03 0.7767559810 0.0144934247 114.4708
|
||
|
|
29 -247.5127728013 0.407E-03 0.7773622050 0.0145029148 119.7289
|
||
|
|
30 -247.5128012307 0.378E-03 0.7774574937 0.0145091517 125.1267
|
||
|
|
34 -247.5128881210 0.347E-03 0.7777006986 0.0145275799 128.4837
|
||
|
|
36 -247.5127413666 0.340E-03 0.7765215607 0.0145086229 132.7019
|
||
|
|
37 -247.5128427484 0.346E-03 0.7776051243 0.0145180426 133.9579
|
||
|
|
39 -247.5130912648 0.332E-03 0.7796756095 0.0145486730 135.1820
|
||
|
|
40 -247.5131328984 0.326E-03 0.7799616902 0.0145547179 141.2749
|
||
|
|
41 -247.5130924531 0.313E-03 0.7796470848 0.0145495013 146.8388
|
||
|
|
43 -247.5130447442 0.315E-03 0.7794996273 0.0145402860 148.7397
|
||
|
|
44 -247.5130414304 0.308E-03 0.7794978428 0.0145398594 151.8518
|
||
|
|
45 -247.5130044413 0.303E-03 0.7792362501 0.0145340778 153.9094
|
||
|
|
47 -247.5128764411 0.294E-03 0.7780746704 0.0145197459 158.5757
|
||
|
|
49 -247.5128745257 0.290E-03 0.7781786817 0.0145176042 160.9768
|
||
|
|
50 -247.5129010966 0.285E-03 0.7785700438 0.0145180942 162.6837
|
||
|
|
52 -247.5129058436 0.268E-03 0.7783155473 0.0145233173 163.8207
|
||
|
|
54 -247.5128986818 0.263E-03 0.7781434656 0.0145249222 170.4109
|
||
|
|
58 -247.5128907093 0.243E-03 0.7779937676 0.0145244433 173.7767
|
||
|
|
60 -247.5129629886 0.244E-03 0.7784938168 0.0145352343 175.3187
|
||
|
|
62 -247.5129803576 0.230E-03 0.7787313966 0.0145355556 177.5968
|
||
|
|
67 -247.5129675560 0.224E-03 0.7782926775 0.0145398270 181.0108
|
||
|
|
69 -247.5129905510 0.218E-03 0.7786918122 0.0145393789 183.7487
|
||
|
|
71 -247.5130819989 0.209E-03 0.7793794195 0.0145518387 188.6439
|
||
|
|
73 -247.5131107532 0.206E-03 0.7795438522 0.0145562761 191.3157
|
||
|
|
75 -247.5131461985 0.212E-03 0.7800668159 0.0145574180 194.8850
|
||
|
|
76 -247.5131355024 0.198E-03 0.7798379209 0.0145582025 196.3530
|
||
|
|
80 -247.5131299857 0.189E-03 0.7797110828 0.0145588571 200.2447
|
||
|
|
82 -247.5131264618 0.185E-03 0.7797661858 0.0145569177 201.8688
|
||
|
|
84 -247.5131341468 0.184E-03 0.7797750899 0.0145582781 204.6784
|
||
|
|
85 -247.5131405278 0.182E-03 0.7798661728 0.0145586461 205.9365
|
||
|
|
87 -247.5131771942 0.180E-03 0.7800979915 0.0145644335 210.1141
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 924.079580 s ] [ CPU TIME: 39770.251851 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163837
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 924.080256 s ] [ CPU TIME: 39770.252469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163837
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8710564000452694
|
||
|
|
|
||
|
|
Summary at N_det = 163840
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.40901206
|
||
|
|
# PT2 -0.10420442 0.00018184
|
||
|
|
# rPT2 -0.10270816 0.00017923
|
||
|
|
#
|
||
|
|
# E+PT2 -247.51321648 0.00018184
|
||
|
|
# E+rPT2 -247.51172021 0.00017923
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 163840
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.765129910089229E-003
|
||
|
|
E = -247.409012055779
|
||
|
|
Variance = 0.780520198258036
|
||
|
|
PT norm = 0.120698514707174
|
||
|
|
PT2 = -0.104204421247571
|
||
|
|
rPT2 = -0.102708155339342
|
||
|
|
E+PT2 = -247.513216477026 +/- 1.818412945443429E-004
|
||
|
|
E+rPT2 = -247.511720211118 +/- 1.792302447781479E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.839120967402
|
||
|
|
Vee = 287.763180035132
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.144951471759
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1135 -247.58546010
|
||
|
|
-0.1290 -247.58621321
|
||
|
|
-0.1519 -247.58190240
|
||
|
|
-0.1855 -247.57561026
|
||
|
|
-0.2257 -247.57207403
|
||
|
|
-0.2672 -247.56948418
|
||
|
|
-0.3113 -247.56517390
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 55327
|
||
|
|
* Number of unique alpha determinants 55220
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.723621 GB ] [ VIRT MEM : 39.413292 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 940.697048 s ] [ CPU TIME: 40214.966265 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 327680
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5981394350528717
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.4090120676 0.002765 0.209E-02
|
||
|
|
2 -247.4207909651 0.002145 0.138E-03
|
||
|
|
3 -247.4211774702 0.002195 0.331E-04
|
||
|
|
4 -247.4212315494 0.002196 0.360E-05
|
||
|
|
5 -247.4212422495 0.002181 0.294E-06
|
||
|
|
6 -247.4212436206 0.002178 0.388E-07
|
||
|
|
7 -247.4212438012 0.002178 0.638E-08
|
||
|
|
8 -247.4212438324 0.002178 0.125E-08
|
||
|
|
9 -247.4212438388 0.002177 0.282E-09
|
||
|
|
10 -247.4212438403 0.002177 0.656E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.946690 GB ] [ VIRT MEM : 39.697502 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1054.861198 s ] [ CPU TIME: 43790.150525 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.639107 GB ] [ VIRT MEM : 39.329815 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1054.935557 s ] [ CPU TIME: 43795.491241 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.4212438403095
|
||
|
|
* S^2 of state 1 0.2177092250358630E-02
|
||
|
|
* Saved determinants 327680
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1060.840639 s ] [ CPU TIME: 43905.841753 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1060.841805 s ] [ CPU TIME: 43905.926903 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* PT2 Energy denominator -247.4212438403095
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1063.625142 s ] [ CPU TIME: 43949.670858 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1063.626161 s ] [ CPU TIME: 43949.671816 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* Number of tasks 381146
|
||
|
|
* Number of fragmented tasks 9907
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.556503063663840
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.5184308436 0.129E-02 0.7483158105 0.0130610609 79.8354
|
||
|
|
5 -247.5179342328 0.885E-03 0.7420984921 0.0130327523 91.0304
|
||
|
|
6 -247.5184231126 0.799E-03 0.7490106065 0.0130506683 104.7294
|
||
|
|
7 -247.5184523112 0.667E-03 0.7489795953 0.0130600344 106.1604
|
||
|
|
8 -247.5185415890 0.582E-03 0.7486367504 0.0130847240 111.0634
|
||
|
|
9 -247.5182047466 0.602E-03 0.7462626087 0.0130296527 124.2105
|
||
|
|
11 -247.5178777487 0.525E-03 0.7438625290 0.0129840265 127.8914
|
||
|
|
15 -247.5182755782 0.473E-03 0.7464893391 0.0130511299 144.9161
|
||
|
|
18 -247.5184045132 0.407E-03 0.7478227845 0.0130640245 151.6464
|
||
|
|
20 -247.5181549465 0.456E-03 0.7454810867 0.0130353952 164.7292
|
||
|
|
23 -247.5183032526 0.498E-03 0.7469320160 0.0130496281 171.5670
|
||
|
|
24 -247.5184756724 0.507E-03 0.7487937434 0.0130647717 179.5575
|
||
|
|
27 -247.5186412091 0.466E-03 0.7496653310 0.0130931382 192.9854
|
||
|
|
28 -247.5185792801 0.453E-03 0.7495767071 0.0130788168 197.5244
|
||
|
|
29 -247.5185472138 0.438E-03 0.7492067015 0.0130760434 211.5104
|
||
|
|
33 -247.5184106410 0.407E-03 0.7479686229 0.0130616101 216.3060
|
||
|
|
34 -247.5183711318 0.378E-03 0.7480412477 0.0130496830 223.1585
|
||
|
|
35 -247.5184685049 0.380E-03 0.7488939090 0.0130611527 226.4374
|
||
|
|
37 -247.5185605171 0.389E-03 0.7495652529 0.0130744384 231.2254
|
||
|
|
39 -247.5186382908 0.373E-03 0.7501820278 0.0130840629 235.2164
|
||
|
|
41 -247.5186041802 0.345E-03 0.7495584477 0.0130854100 246.2724
|
||
|
|
42 -247.5185311429 0.345E-03 0.7488254635 0.0130778756 255.5794
|
||
|
|
43 -247.5185344438 0.337E-03 0.7486306280 0.0130815014 256.7064
|
||
|
|
47 -247.5184444852 0.268E-03 0.7477181510 0.0130711521 259.6784
|
||
|
|
50 -247.5183743554 0.224E-03 0.7467470572 0.0130706641 264.5195
|
||
|
|
52 -247.5184184289 0.231E-03 0.7474619447 0.0130699701 283.0184
|
||
|
|
56 -247.5182761675 0.244E-03 0.7463946525 0.0130495768 286.6904
|
||
|
|
58 -247.5183408807 0.248E-03 0.7471060620 0.0130549421 293.2424
|
||
|
|
61 -247.5182839460 0.229E-03 0.7465503544 0.0130488066 296.2424
|
||
|
|
63 -247.5183384093 0.241E-03 0.7471470318 0.0130545093 299.9008
|
||
|
|
65 -247.5184350102 0.241E-03 0.7477393779 0.0130705600 305.0360
|
||
|
|
70 -247.5184146333 0.234E-03 0.7471732883 0.0130749122 309.6436
|
||
|
|
71 -247.5183983294 0.232E-03 0.7471164810 0.0130715521 318.6284
|
||
|
|
73 -247.5184162924 0.227E-03 0.7472523167 0.0130736043 332.2764
|
||
|
|
77 -247.5182793575 0.216E-03 0.7463585479 0.0130532672 335.2644
|
||
|
|
78 -247.5183107939 0.216E-03 0.7466180411 0.0130569084 336.7714
|
||
|
|
82 -247.5183351334 0.209E-03 0.7469787743 0.0130581507 346.9590
|
||
|
|
85 -247.5183972683 0.206E-03 0.7476095947 0.0130648624 349.7609
|
||
|
|
86 -247.5183910506 0.204E-03 0.7474795414 0.0130651322 355.2049
|
||
|
|
87 -247.5183797853 0.202E-03 0.7473629589 0.0130640524 358.4406
|
||
|
|
92 -247.5183590423 0.185E-03 0.7473265107 0.0130601385 366.4264
|
||
|
|
93 -247.5183245541 0.186E-03 0.7469847276 0.0130566772 367.6704
|
||
|
|
96 -247.5183578308 0.175E-03 0.7472337965 0.0130607530 378.6156
|
||
|
|
98 -247.5183767179 0.173E-03 0.7474455263 0.0130626146 381.1739
|
||
|
|
103 -247.5184038622 0.168E-03 0.7475652653 0.0130678321 384.3265
|
||
|
|
105 -247.5184088261 0.164E-03 0.7475520786 0.0130691451 392.5124
|
||
|
|
107 -247.5184278426 0.162E-03 0.7477855026 0.0130707812 394.2898
|
||
|
|
110 -247.5184034297 0.160E-03 0.7475416291 0.0130681716 396.9674
|
||
|
|
114 -247.5183834455 0.157E-03 0.7473234367 0.0130663519 400.1656
|
||
|
|
115 -247.5183076475 0.157E-03 0.7468329600 0.0130539451 413.3164
|
||
|
|
120 -247.5182925753 0.153E-03 0.7465890827 0.0130536072 417.7413
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1492.035707 s ] [ CPU TIME: 74009.401232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1492.036743 s ] [ CPU TIME: 74009.402206 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8805079109811853
|
||
|
|
|
||
|
|
Summary at N_det = 327680
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -247.42124384
|
||
|
|
# PT2 -0.09706897 0.00015147
|
||
|
|
# rPT2 -0.09581797 0.00014952
|
||
|
|
#
|
||
|
|
# E+PT2 -247.51831281 0.00015147
|
||
|
|
# E+rPT2 -247.51706181 0.00014952
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 327680
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.177092250358630E-003
|
||
|
|
E = -247.421243840309
|
||
|
|
Variance = 0.746780423315592
|
||
|
|
PT norm = 0.114262680924577
|
||
|
|
PT2 = -9.706896579337441E-002
|
||
|
|
rPT2 = -9.581797018322800E-002
|
||
|
|
E+PT2 = -247.518312806103 +/- 1.514687986690535E-004
|
||
|
|
E+rPT2 = -247.517061810493 +/- 1.495167143889707E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 206.521977404732
|
||
|
|
Ven = -988.820337043290
|
||
|
|
Vee = 287.727356939825
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 247.149758858424
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1027 -247.59134446
|
||
|
|
-0.1135 -247.58770345
|
||
|
|
-0.1290 -247.58709813
|
||
|
|
-0.1519 -247.58334859
|
||
|
|
-0.1855 -247.57761762
|
||
|
|
-0.2257 -247.57401568
|
||
|
|
-0.2672 -247.57135604
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 107516
|
||
|
|
* Number of unique alpha determinants 106998
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.341583 GB ] [ VIRT MEM : 39.583332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1520.835925 s ] [ CPU TIME: 75288.658501 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 655360
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.186884153634310
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -247.4212439029 0.002177 0.111E-02
|
||
|
|
2 -247.4280436104 0.002100 0.748E-04
|
||
|
|
3 -247.4282810193 0.002164 0.181E-04
|
||
|
|
4 -247.4283127952 0.002168 0.247E-05
|
||
|
|
5 -247.4283197851 0.002153 0.201E-06
|
||
|
|
6 -247.4283207706 0.002151 0.275E-07
|
||
|
|
7 -247.4283209068 0.002152 0.479E-08
|
||
|
|
8 -247.4283209307 0.002152 0.998E-09
|
||
|
|
9 -247.4283209356 0.002152 0.227E-09
|
||
|
|
10 -247.4283209368 0.002152 0.523E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.940739 GB ] [ VIRT MEM : 40.303062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1753.790559 s ] [ CPU TIME: 86834.909838 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.325493 GB ] [ VIRT MEM : 39.569164 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1753.863384 s ] [ CPU TIME: 86840.140639 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -247.4283209368088
|
||
|
|
* S^2 of state 1 0.2151953306340396E-02
|
||
|
|
* Saved determinants 655360
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1764.855834 s ] [ CPU TIME: 87005.880851 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655328
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1764.857745 s ] [ CPU TIME: 87006.018425 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655328
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* PT2 Energy denominator -247.4283209368088
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1768.181424 s ] [ CPU TIME: 87058.753913 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655328
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1768.183183 s ] [ CPU TIME: 87058.755609 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655328
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* Number of tasks 759167
|
||
|
|
* Number of fragmented tasks 10625
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 7.106629977226257
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -247.5226777858 0.126E-02 0.7322522199 0.0124920314 143.3103
|