2427 lines
179 KiB
Plaintext
2427 lines
179 KiB
Plaintext
Master : irene4139
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Slaves : irene6102,irene4157,irene4158,irene6096,irene6104,irene6101,irene6112,irene6098,irene6095
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyridine_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 24/06/2021 22:36:11
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyridine_opt
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Task server running : tcp://10.131.0.178:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000343 s ] [ CPU TIME: 0.042739 s ] <<<<< ..
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* mo_num 109
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MO map initialized: 17973010
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067384 s ] [ CPU TIME: 3.938703 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071602 s ] [ CPU TIME: 4.473226 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079023 s ] [ CPU TIME: 5.414703 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091575 s ] [ CPU TIME: 7.009521 s ] <<<<< ..
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AO map initialized : 22247785
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019306 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096706 s ] [ CPU TIME: 7.651827 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019306 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097347 s ] [ CPU TIME: 7.735879 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019367 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100846 s ] [ CPU TIME: 8.147483 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019367 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101490 s ] [ CPU TIME: 8.231048 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105790 s ] [ CPU TIME: 8.707576 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110004 s ] [ CPU TIME: 9.174699 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111190 s ] [ CPU TIME: 9.326238 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019676 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114362 s ] [ CPU TIME: 9.718704 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187306 s ] [ CPU TIME: 14.570769 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189813 s ] [ CPU TIME: 14.894250 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192997 s ] [ CPU TIME: 15.299240 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022438 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195822 s ] [ CPU TIME: 15.658732 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022461 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201209 s ] [ CPU TIME: 16.343821 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 385.377478000000 s
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wall time : 3.42326998710632 s ( x 112.575835225243 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.183098 GB ] [ VIRT MEM : 9.022968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.520076 s ] [ CPU TIME: 392.457351 s ] <<<<< ..
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Read mo_coef
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Buffers : 44.88361 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.302242 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.725865 s ] [ CPU TIME: 416.064780 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.302242 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.726596 s ] [ CPU TIME: 416.163223 s ] <<<<< ..
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26.95652 % in 4.13864707946777 s 342.818984985352 MB
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Molecular integrals provided:
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Size of MO map 342.818813323975 MB
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Number of MO integrals: 17970501
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cpu time : 507.406105000000 s
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wall time : 5.18218612670898 s ( x 97.9135238668540 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.723988 s ] [ CPU TIME: 903.207083 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.736489 s ] [ CPU TIME: 904.795467 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 20971520
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.760157 s ] [ CPU TIME: 907.802231 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.760855 s ] [ CPU TIME: 907.891151 s ] <<<<< ..
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* Dimension of the psi arrays 20971520
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 2.533646 GB ] [ VIRT MEM : 11.379070 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 99.731511 s ] [ CPU TIME: 1680.749222 s ] <<<<< ..
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Read psi_coef 20971520 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.562034 s ] [ CPU TIME: 1879.528179 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.562735 s ] [ CPU TIME: 1879.528491 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.563306 s ] [ CPU TIME: 1879.528741 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1111312
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* Number of unique beta determinants 1111543
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.863209 s ] [ CPU TIME: 2960.021965 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.864155 s ] [ CPU TIME: 2960.128109 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.922960 s ] [ CPU TIME: 2966.479776 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 7.447517 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.157918 s ] [ CPU TIME: 2996.204653 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 7.447517 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.159506 s ] [ CPU TIME: 2996.409343 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 7.450718 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.288599 s ] [ CPU TIME: 3012.928343 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 470.204970 s ] [ CPU TIME: 3551.714585 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 470.205233 s ] [ CPU TIME: 3551.752904 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219775698413
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 470.206098 s ] [ CPU TIME: 3551.861687 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 8.298306 GB ] [ VIRT MEM : 17.975010 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 471.121251 s ] [ CPU TIME: 3577.512443 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.299519 GB ] [ VIRT MEM : 17.975143 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.119244 s ] [ CPU TIME: 3610.202577 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.172565 s ] [ CPU TIME: 3683.033669 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.176426 s ] [ CPU TIME: 3683.033994 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.180432 s ] [ CPU TIME: 3683.034276 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.187382 s ] [ CPU TIME: 3683.034532 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.212012 s ] [ CPU TIME: 3683.034892 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.213465 s ] [ CPU TIME: 3683.035206 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.214107 s ] [ CPU TIME: 3683.035485 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.214735 s ] [ CPU TIME: 3683.035761 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.227056 s ] [ CPU TIME: 3684.588465 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.227809 s ] [ CPU TIME: 3684.687605 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.228505 s ] [ CPU TIME: 3684.778499 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.735386 GB ] [ VIRT MEM : 19.524181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.426737 s ] [ CPU TIME: 3708.601916 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.649717 s ] [ CPU TIME: 3737.093811 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.656542 s ] [ CPU TIME: 3737.967357 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.765603 s ] [ CPU TIME: 3751.818479 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 476.765867 s ] [ CPU TIME: 3751.852288 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 20971520
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* Number of threads for diagonalization 128
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* Memory(Gb) 35.20955944061279
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -247.5391420639 0.003073 0.409E-10
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1 -247.5391420640 0.003073 0.127E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 23.345375 GB ] [ VIRT MEM : 45.381248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1128.596682 s ] [ CPU TIME: 6084.299891 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.751572 GB ] [ VIRT MEM : 19.597538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1129.343428 s ] [ CPU TIME: 6085.138613 s ] <<<<< ..
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* Energy of state 1 -247.5391420640147
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* S^2 of state 1 0.3073101953961990E-02
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* Saved determinants 20971520
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 8.956924 GB ] [ VIRT MEM : 18.798698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1279.790489 s ] [ CPU TIME: 7057.949420 s ] <<<<< ..
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* Number of generators 20971467
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|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.739365 GB ] [ VIRT MEM : 19.580933 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1280.634890 s ] [ CPU TIME: 7075.546512 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.898804 GB ] [ VIRT MEM : 19.737675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1280.845391 s ] [ CPU TIME: 7102.459105 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.898804 GB ] [ VIRT MEM : 19.737675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1280.846317 s ] [ CPU TIME: 7102.581926 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.937778 GB ] [ VIRT MEM : 19.637192 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1291.896232 s ] [ CPU TIME: 7311.128961 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971467
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.766659 GB ] [ VIRT MEM : 22.451183 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1293.142208 s ] [ CPU TIME: 7345.735989 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.5391420640147
|
|
|
|
.. >>>>> [ RES MEM : 14.723576 GB ] [ VIRT MEM : 24.409042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1305.092862 s ] [ CPU TIME: 8517.400533 s ] <<<<< ..
|
|
|
|
* Number of generators 20971467
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 14.723576 GB ] [ VIRT MEM : 24.409042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1305.521415 s ] [ CPU TIME: 8517.828947 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971467
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21592578
|
|
* Number of fragmented tasks 11640
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 67.49368631500751
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 103
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.084270 GB ] [ VIRT MEM : 64.126518 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1361.768432 s ] [ CPU TIME: 9982.846862 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 62.774876 GB ] [ VIRT MEM : 81.241245 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1368.649669 s ] [ CPU TIME: 10710.394065 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 62.776176 GB ] [ VIRT MEM : 81.241245 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1368.650848 s ] [ CPU TIME: 10710.494039 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 62.777000 GB ] [ VIRT MEM : 81.309612 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1368.651683 s ] [ CPU TIME: 10710.561878 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 62.788582 GB ] [ VIRT MEM : 81.309612 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1368.659579 s ] [ CPU TIME: 10711.193678 s ] <<<<< ..
|
|
|
|
3 -247.574270 0.206E-02 0.256795 0.171E-01 0.005049 0.260E-03 2011.3882
|
|
4 -247.573998 0.141E-02 0.253994 0.119E-01 0.005028 0.175E-03 2412.7949
|
|
5 -247.576019 0.241E-02 0.271032 0.203E-01 0.005274 0.296E-03 2757.4405
|
|
6 -247.577970 0.283E-02 0.287339 0.237E-01 0.005511 0.345E-03 3103.7146
|
|
7 -247.578196 0.238E-02 0.289694 0.200E-01 0.005529 0.289E-03 3309.0076
|
|
8 -247.577479 0.218E-02 0.284811 0.179E-01 0.005423 0.271E-03 3647.6464
|
|
9 -247.577924 0.197E-02 0.287825 0.161E-01 0.005484 0.246E-03 3954.1150
|
|
10 -247.577881 0.175E-02 0.286687 0.144E-01 0.005490 0.220E-03 4011.8436
|
|
11 -247.578023 0.159E-02 0.289326 0.132E-01 0.005487 0.199E-03 4061.2502
|
|
12 -247.578366 0.149E-02 0.292174 0.124E-01 0.005526 0.185E-03 4196.1780
|
|
13 -247.578361 0.136E-02 0.292356 0.114E-01 0.005526 0.170E-03 4265.4545
|
|
14 -247.578109 0.129E-02 0.290835 0.106E-01 0.005489 0.162E-03 4455.0781
|
|
15 -247.578483 0.126E-02 0.293251 0.102E-01 0.005545 0.161E-03 4520.3929
|
|
16 -247.578640 0.118E-02 0.294375 0.957E-02 0.005564 0.152E-03 4535.1293
|
|
17 -247.578514 0.112E-02 0.293314 0.905E-02 0.005547 0.144E-03 4594.0944
|
|
18 -247.578277 0.108E-02 0.291165 0.877E-02 0.005520 0.138E-03 4669.6820
|
|
19 -247.578174 0.102E-02 0.290156 0.835E-02 0.005512 0.130E-03 4864.5319
|
|
20 -247.578157 0.972E-03 0.289384 0.795E-02 0.005521 0.124E-03 5048.9835
|
|
21 -247.578407 0.958E-03 0.292218 0.809E-02 0.005542 0.120E-03 5092.8628
|
|
22 -247.578763 0.982E-03 0.294843 0.815E-02 0.005592 0.125E-03 5150.6930
|
|
23 -247.578623 0.948E-03 0.293747 0.786E-02 0.005576 0.121E-03 5182.8244
|
|
24 -247.578731 0.914E-03 0.294324 0.755E-02 0.005594 0.117E-03 5276.3681
|
|
25 -247.578693 0.876E-03 0.294264 0.722E-02 0.005585 0.112E-03 5323.6454
|
|
26 -247.578566 0.851E-03 0.293465 0.699E-02 0.005565 0.110E-03 5347.7601
|
|
27 -247.578636 0.822E-03 0.294212 0.676E-02 0.005572 0.106E-03 5511.4534
|
|
28 -247.579047 0.893E-03 0.297498 0.729E-02 0.005626 0.116E-03 5669.9263
|
|
29 -247.579117 0.864E-03 0.298153 0.706E-02 0.005635 0.112E-03 5796.4911
|
|
30 -247.579317 0.858E-03 0.299942 0.705E-02 0.005659 0.111E-03 5942.1517
|
|
31 -247.579381 0.832E-03 0.300565 0.684E-02 0.005664 0.107E-03 5995.2693
|
|
32 -247.579332 0.805E-03 0.300401 0.661E-02 0.005654 0.104E-03 6113.3709
|
|
33 -247.579558 0.813E-03 0.302360 0.670E-02 0.005682 0.105E-03 6151.8127
|
|
34 -247.579378 0.810E-03 0.300890 0.668E-02 0.005660 0.104E-03 6287.5087
|
|
35 -247.579195 0.808E-03 0.299389 0.666E-02 0.005637 0.104E-03 6355.0762
|
|
36 -247.579198 0.785E-03 0.299330 0.646E-02 0.005640 0.101E-03 6374.4192
|
|
37 -247.579076 0.774E-03 0.298426 0.635E-02 0.005623 0.997E-04 6417.0030
|
|
38 -247.579009 0.757E-03 0.297947 0.622E-02 0.005613 0.976E-04 6479.6405
|
|
39 -247.578904 0.745E-03 0.297128 0.611E-02 0.005600 0.960E-04 6502.6273
|
|
40 -247.578766 0.739E-03 0.295914 0.608E-02 0.005584 0.949E-04 6567.4769
|
|
41 -247.578834 0.724E-03 0.296191 0.594E-02 0.005597 0.936E-04 6649.2145
|
|
42 -247.579164 0.777E-03 0.298448 0.622E-02 0.005647 0.103E-03 6731.7817
|
|
43 -247.579086 0.762E-03 0.297916 0.610E-02 0.005636 0.101E-03 6799.3445
|
|
44 -247.579103 0.745E-03 0.297969 0.596E-02 0.005638 0.989E-04 6846.6615
|
|
45 -247.579120 0.728E-03 0.298143 0.582E-02 0.005641 0.966E-04 6931.8332
|
|
47 -247.579091 0.700E-03 0.297635 0.561E-02 0.005641 0.928E-04 6955.4892
|
|
48 -247.579142 0.685E-03 0.298030 0.548E-02 0.005648 0.913E-04 7005.6265
|
|
49 -247.579234 0.678E-03 0.298683 0.540E-02 0.005661 0.904E-04 7054.3018
|
|
50 -247.579203 0.665E-03 0.298510 0.530E-02 0.005656 0.888E-04 7073.7665
|
|
51 -247.579130 0.656E-03 0.297916 0.523E-02 0.005646 0.875E-04 7117.3434
|
|
52 -247.579035 0.650E-03 0.297151 0.519E-02 0.005634 0.868E-04 7147.6015
|
|
53 -247.578989 0.638E-03 0.296592 0.511E-02 0.005631 0.849E-04 7148.7214
|
|
54 -247.578984 0.626E-03 0.296461 0.502E-02 0.005632 0.833E-04 7212.0674
|
|
55 -247.579025 0.616E-03 0.296767 0.493E-02 0.005638 0.820E-04 7240.5977
|
|
56 -247.579085 0.609E-03 0.297207 0.487E-02 0.005646 0.812E-04 7245.2936
|
|
58 -247.579161 0.599E-03 0.298002 0.476E-02 0.005653 0.804E-04 7317.7807
|
|
59 -247.579056 0.597E-03 0.297155 0.476E-02 0.005640 0.802E-04 7323.0792
|
|
60 -247.579095 0.589E-03 0.297420 0.468E-02 0.005646 0.790E-04 7334.7224
|
|
61 -247.579117 0.579E-03 0.297819 0.462E-02 0.005645 0.777E-04 7378.1573
|
|
62 -247.579183 0.574E-03 0.298452 0.458E-02 0.005651 0.770E-04 7416.4561
|
|
63 -247.579177 0.565E-03 0.298468 0.450E-02 0.005650 0.758E-04 7438.7628
|
|
64 -247.579090 0.563E-03 0.297675 0.450E-02 0.005640 0.752E-04 7466.5748
|
|
65 -247.579048 0.556E-03 0.297317 0.445E-02 0.005635 0.743E-04 7469.9541
|
|
66 -247.579021 0.548E-03 0.297311 0.438E-02 0.005630 0.733E-04 7494.8166
|
|
67 -247.578973 0.542E-03 0.296896 0.433E-02 0.005624 0.725E-04 7510.5303
|
|
68 -247.578925 0.534E-03 0.296378 0.429E-02 0.005620 0.713E-04 7519.9958
|
|
69 -247.578859 0.530E-03 0.295884 0.425E-02 0.005611 0.709E-04 7582.0556
|
|
70 -247.578902 0.524E-03 0.296237 0.421E-02 0.005616 0.701E-04 7588.2014
|
|
71 -247.578819 0.524E-03 0.295620 0.419E-02 0.005605 0.700E-04 7611.5057
|
|
73 -247.578976 0.538E-03 0.297138 0.442E-02 0.005621 0.702E-04 7654.2264
|
|
74 -247.578915 0.534E-03 0.296699 0.438E-02 0.005612 0.698E-04 7705.5267
|
|
76 -247.578896 0.520E-03 0.296422 0.427E-02 0.005612 0.680E-04 7747.7554
|
|
77 -247.578944 0.515E-03 0.296685 0.422E-02 0.005619 0.676E-04 7793.1552
|
|
78 -247.579000 0.512E-03 0.297189 0.420E-02 0.005626 0.670E-04 7805.8402
|
|
79 -247.579010 0.507E-03 0.297467 0.417E-02 0.005625 0.663E-04 7838.7650
|
|
80 -247.579120 0.513E-03 0.298383 0.422E-02 0.005639 0.669E-04 7883.4702
|
|
81 -247.579145 0.507E-03 0.298565 0.417E-02 0.005642 0.662E-04 7890.0543
|
|
82 -247.579116 0.501E-03 0.298230 0.413E-02 0.005641 0.654E-04 7927.9248
|
|
83 -247.579141 0.496E-03 0.298392 0.409E-02 0.005645 0.647E-04 7932.0460
|
|
84 -247.579130 0.490E-03 0.298278 0.404E-02 0.005644 0.639E-04 7969.7227
|
|
85 -247.579133 0.484E-03 0.298325 0.399E-02 0.005644 0.632E-04 7985.7547
|
|
86 -247.579133 0.479E-03 0.298383 0.395E-02 0.005643 0.624E-04 8024.1557
|
|
87 -247.579126 0.473E-03 0.298352 0.390E-02 0.005642 0.617E-04 8065.3169
|
|
88 -247.579128 0.468E-03 0.298288 0.386E-02 0.005644 0.610E-04 8067.5206
|
|
89 -247.579158 0.464E-03 0.298619 0.383E-02 0.005646 0.604E-04 8077.4802
|
|
91 -247.579248 0.465E-03 0.299420 0.385E-02 0.005656 0.602E-04 8143.2232
|
|
92 -247.579242 0.459E-03 0.299433 0.381E-02 0.005654 0.596E-04 8167.7218
|
|
93 -247.579167 0.461E-03 0.298819 0.382E-02 0.005645 0.597E-04 8178.0469
|
|
94 -247.579137 0.457E-03 0.298647 0.378E-02 0.005640 0.593E-04 8207.3650
|
|
95 -247.579158 0.452E-03 0.298757 0.374E-02 0.005644 0.588E-04 8243.5167
|
|
96 -247.579163 0.448E-03 0.298761 0.370E-02 0.005644 0.582E-04 8251.1058
|
|
97 -247.579173 0.443E-03 0.298839 0.366E-02 0.005646 0.576E-04 8257.6150
|
|
98 -247.579236 0.442E-03 0.299304 0.366E-02 0.005654 0.573E-04 8298.2619
|
|
100 -247.579258 0.435E-03 0.299427 0.360E-02 0.005658 0.565E-04 8301.5523
|
|
101 -247.579287 0.431E-03 0.299657 0.357E-02 0.005661 0.560E-04 8335.6672
|
|
102 -247.579276 0.427E-03 0.299565 0.353E-02 0.005660 0.554E-04 8338.6076
|
|
103 -247.579236 0.425E-03 0.299211 0.352E-02 0.005656 0.550E-04 8350.6327
|
|
104 -247.579245 0.421E-03 0.299462 0.349E-02 0.005654 0.546E-04 8420.8204
|
|
105 -247.579275 0.418E-03 0.299844 0.348E-02 0.005656 0.541E-04 8443.9078
|
|
107 -247.579222 0.412E-03 0.299368 0.343E-02 0.005650 0.532E-04 8450.2087
|
|
109 -247.579231 0.405E-03 0.299370 0.338E-02 0.005652 0.524E-04 8482.9095
|
|
110 -247.579156 0.408E-03 0.298774 0.340E-02 0.005642 0.528E-04 8518.6323
|
|
111 -247.579148 0.405E-03 0.298761 0.337E-02 0.005640 0.524E-04 8537.4427
|
|
113 -247.579125 0.398E-03 0.298460 0.331E-02 0.005639 0.515E-04 8576.2182
|
|
114 -247.579162 0.396E-03 0.298764 0.330E-02 0.005644 0.513E-04 8629.9848
|
|
117 -247.579100 0.388E-03 0.298418 0.322E-02 0.005634 0.505E-04 8634.7618
|
|
118 -247.579072 0.386E-03 0.298252 0.320E-02 0.005629 0.503E-04 8665.8496
|
|
120 -247.579003 0.382E-03 0.297605 0.317E-02 0.005622 0.497E-04 8721.3056
|
|
122 -247.578976 0.377E-03 0.297356 0.313E-02 0.005619 0.489E-04 8756.8190
|
|
123 -247.579050 0.381E-03 0.298116 0.319E-02 0.005626 0.491E-04 8807.1903
|
|
124 -247.579050 0.378E-03 0.298064 0.317E-02 0.005627 0.487E-04 8820.1242
|
|
125 -247.579032 0.376E-03 0.297826 0.315E-02 0.005626 0.483E-04 8851.7175
|
|
126 -247.579031 0.373E-03 0.297787 0.313E-02 0.005626 0.479E-04 8908.1919
|
|
128 -247.579019 0.367E-03 0.297687 0.308E-02 0.005625 0.473E-04 8940.2113
|
|
129 -247.579024 0.364E-03 0.297768 0.306E-02 0.005625 0.469E-04 8942.1680
|
|
131 -247.578987 0.362E-03 0.297414 0.303E-02 0.005621 0.465E-04 8998.7267
|
|
132 -247.578920 0.365E-03 0.296834 0.306E-02 0.005613 0.469E-04 8999.9043
|
|
134 -247.578886 0.361E-03 0.296408 0.304E-02 0.005611 0.463E-04 9033.5513
|
|
136 -247.578854 0.356E-03 0.296162 0.300E-02 0.005607 0.457E-04 9079.0413
|
|
137 -247.578828 0.355E-03 0.295939 0.299E-02 0.005604 0.455E-04 9138.0861
|
|
138 -247.578815 0.352E-03 0.295849 0.297E-02 0.005602 0.452E-04 9161.1646
|
|
140 -247.578934 0.359E-03 0.296776 0.300E-02 0.005617 0.464E-04 9171.9188
|
|
141 -247.578909 0.358E-03 0.296604 0.298E-02 0.005614 0.462E-04 9184.7931
|
|
142 -247.578898 0.355E-03 0.296507 0.296E-02 0.005612 0.459E-04 9186.6962
|
|
143 -247.578921 0.353E-03 0.296595 0.294E-02 0.005617 0.458E-04 9228.4023
|
|
144 -247.578904 0.351E-03 0.296439 0.293E-02 0.005615 0.455E-04 9259.0607
|
|
145 -247.578857 0.352E-03 0.296052 0.293E-02 0.005609 0.456E-04 9263.0843
|
|
146 -247.578896 0.352E-03 0.296418 0.293E-02 0.005613 0.455E-04 9276.9372
|
|
147 -247.578904 0.350E-03 0.296463 0.292E-02 0.005614 0.452E-04 9323.7724
|
|
148 -247.578873 0.348E-03 0.296153 0.291E-02 0.005611 0.449E-04 9342.7580
|
|
149 -247.578917 0.349E-03 0.296508 0.291E-02 0.005616 0.450E-04 9369.9307
|
|
151 -247.578873 0.346E-03 0.296158 0.289E-02 0.005610 0.446E-04 9398.7416
|
|
152 -247.578900 0.345E-03 0.296410 0.288E-02 0.005614 0.445E-04 9434.1797
|
|
153 -247.578891 0.343E-03 0.296387 0.286E-02 0.005611 0.442E-04 9462.9844
|
|
154 -247.578916 0.341E-03 0.296668 0.286E-02 0.005614 0.440E-04 9492.0129
|
|
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|
|
1471 -247.578845 0.107E-03 0.296334 0.913E-03 0.005601 0.134E-04 17782.3919
|
|
1472 -247.578847 0.107E-03 0.296345 0.913E-03 0.005601 0.134E-04 17784.2615
|
|
1485 -247.578843 0.106E-03 0.296312 0.908E-03 0.005601 0.133E-04 17806.3456
|
|
1489 -247.578838 0.106E-03 0.296282 0.907E-03 0.005600 0.133E-04 17829.1307
|
|
1492 -247.578848 0.106E-03 0.296362 0.908E-03 0.005601 0.133E-04 17837.1846
|
|
1494 -247.578843 0.106E-03 0.296321 0.907E-03 0.005601 0.133E-04 17838.5692
|
|
1495 -247.578850 0.106E-03 0.296379 0.909E-03 0.005601 0.133E-04 17840.5620
|
|
1506 -247.578861 0.106E-03 0.296494 0.906E-03 0.005603 0.133E-04 17869.0928
|
|
1507 -247.578863 0.106E-03 0.296500 0.906E-03 0.005603 0.133E-04 17875.2984
|
|
1520 -247.578850 0.104E-03 0.296427 0.894E-03 0.005601 0.131E-04 17879.7247
|
|
1526 -247.578846 0.104E-03 0.296419 0.891E-03 0.005600 0.131E-04 17886.0366
|
|
1528 -247.578850 0.104E-03 0.296452 0.890E-03 0.005600 0.130E-04 17891.2386
|
|
1529 -247.578852 0.104E-03 0.296461 0.890E-03 0.005601 0.130E-04 17923.2006
|
|
1531 -247.578851 0.104E-03 0.296447 0.889E-03 0.005600 0.130E-04 17935.8092
|
|
1534 -247.578852 0.104E-03 0.296474 0.891E-03 0.005600 0.130E-04 17938.5444
|
|
1546 -247.578845 0.103E-03 0.296412 0.887E-03 0.005600 0.130E-04 17961.8722
|
|
1548 -247.578849 0.103E-03 0.296447 0.886E-03 0.005600 0.130E-04 17964.1533
|
|
1549 -247.578851 0.103E-03 0.296459 0.886E-03 0.005600 0.130E-04 17965.8182
|
|
1563 -247.578836 0.103E-03 0.296346 0.882E-03 0.005598 0.129E-04 17971.7674
|
|
1566 -247.578827 0.103E-03 0.296270 0.881E-03 0.005597 0.129E-04 17975.9007
|
|
1570 -247.578826 0.103E-03 0.296266 0.883E-03 0.005597 0.129E-04 17984.4299
|
|
1571 -247.578830 0.103E-03 0.296316 0.883E-03 0.005597 0.129E-04 18016.7073
|
|
1572 -247.578829 0.103E-03 0.296305 0.883E-03 0.005597 0.129E-04 18019.6103
|
|
1577 -247.578821 0.103E-03 0.296245 0.882E-03 0.005596 0.129E-04 18032.5349
|
|
1588 -247.578811 0.103E-03 0.296159 0.879E-03 0.005595 0.129E-04 18046.3258
|
|
1592 -247.578819 0.103E-03 0.296224 0.878E-03 0.005596 0.129E-04 18052.3769
|
|
1593 -247.578825 0.103E-03 0.296277 0.880E-03 0.005597 0.129E-04 18053.7136
|
|
1594 -247.578825 0.103E-03 0.296273 0.879E-03 0.005597 0.129E-04 18055.3922
|
|
1606 -247.578836 0.102E-03 0.296333 0.874E-03 0.005599 0.128E-04 18061.7428
|
|
1611 -247.578830 0.102E-03 0.296282 0.871E-03 0.005598 0.128E-04 18063.6420
|
|
1612 -247.578832 0.102E-03 0.296301 0.871E-03 0.005598 0.128E-04 18068.3803
|
|
1613 -247.578834 0.102E-03 0.296318 0.871E-03 0.005598 0.128E-04 18071.3622
|
|
1614 -247.578830 0.102E-03 0.296288 0.871E-03 0.005598 0.128E-04 18080.3226
|
|
1617 -247.578833 0.102E-03 0.296313 0.869E-03 0.005598 0.127E-04 18107.4308
|
|
1623 -247.578836 0.102E-03 0.296331 0.870E-03 0.005598 0.127E-04 18122.7386
|
|
1625 -247.578832 0.101E-03 0.296299 0.870E-03 0.005598 0.127E-04 18124.2151
|
|
1630 -247.578828 0.101E-03 0.296258 0.868E-03 0.005598 0.127E-04 18138.2732
|
|
1632 -247.578827 0.101E-03 0.296253 0.867E-03 0.005598 0.127E-04 18142.0679
|
|
1633 -247.578828 0.101E-03 0.296259 0.866E-03 0.005598 0.127E-04 18144.8565
|
|
1646 -247.578823 0.101E-03 0.296224 0.865E-03 0.005597 0.127E-04 18151.3568
|
|
1650 -247.578831 0.101E-03 0.296294 0.864E-03 0.005598 0.127E-04 18157.2657
|
|
1651 -247.578828 0.101E-03 0.296274 0.863E-03 0.005598 0.127E-04 18161.8650
|
|
1654 -247.578828 0.101E-03 0.296263 0.862E-03 0.005598 0.126E-04 18162.8741
|
|
1657 -247.578834 0.101E-03 0.296332 0.865E-03 0.005598 0.127E-04 18164.9565
|
|
1658 -247.578833 0.101E-03 0.296320 0.865E-03 0.005598 0.126E-04 18197.1638
|
|
1659 -247.578832 0.101E-03 0.296309 0.864E-03 0.005598 0.126E-04 18199.6328
|
|
1666 -247.578836 0.101E-03 0.296343 0.863E-03 0.005599 0.126E-04 18229.9373
|
|
1667 -247.578836 0.101E-03 0.296337 0.862E-03 0.005598 0.126E-04 18232.7408
|
|
1676 -247.578833 0.100E-03 0.296318 0.861E-03 0.005598 0.126E-04 18233.9566
|
|
1690 -247.578806 0.990E-04 0.296116 0.850E-03 0.005594 0.124E-04 18238.1394
|
|
1692 -247.578810 0.989E-04 0.296141 0.849E-03 0.005595 0.124E-04 18239.2822
|
|
1694 -247.578810 0.988E-04 0.296145 0.848E-03 0.005595 0.124E-04 18255.4166
|
|
1698 -247.578806 0.986E-04 0.296104 0.846E-03 0.005594 0.124E-04 18258.2929
|
|
1701 -247.578808 0.985E-04 0.296116 0.845E-03 0.005595 0.123E-04 18289.4279
|
|
1709 -247.578796 0.983E-04 0.296022 0.844E-03 0.005593 0.123E-04 18301.2337
|
|
1718 -247.578798 0.981E-04 0.296039 0.842E-03 0.005593 0.123E-04 18320.3204
|
|
1720 -247.578796 0.980E-04 0.296019 0.841E-03 0.005593 0.123E-04 18324.3455
|
|
1733 -247.578797 0.977E-04 0.296028 0.838E-03 0.005593 0.122E-04 18325.5635
|
|
1736 -247.578792 0.975E-04 0.295977 0.837E-03 0.005593 0.122E-04 18328.6188
|
|
1738 -247.578791 0.974E-04 0.295975 0.836E-03 0.005593 0.122E-04 18329.8659
|
|
1740 -247.578789 0.973E-04 0.295960 0.835E-03 0.005592 0.122E-04 18331.1348
|
|
1741 -247.578785 0.974E-04 0.295923 0.836E-03 0.005592 0.122E-04 18340.3247
|
|
1745 -247.578783 0.972E-04 0.295908 0.834E-03 0.005592 0.122E-04 18347.2922
|
|
1747 -247.578781 0.971E-04 0.295891 0.834E-03 0.005591 0.122E-04 18377.4422
|
|
1748 -247.578780 0.971E-04 0.295882 0.833E-03 0.005591 0.122E-04 18378.8694
|
|
1754 -247.578776 0.969E-04 0.295846 0.831E-03 0.005591 0.121E-04 18390.3690
|
|
1764 -247.578774 0.965E-04 0.295829 0.828E-03 0.005591 0.121E-04 18410.0509
|
|
1766 -247.578775 0.964E-04 0.295836 0.828E-03 0.005591 0.121E-04 18416.9884
|
|
1784 -247.578780 0.957E-04 0.295889 0.821E-03 0.005591 0.120E-04 18419.5660
|
|
1785 -247.578778 0.957E-04 0.295879 0.821E-03 0.005591 0.120E-04 18422.0236
|
|
1786 -247.578777 0.956E-04 0.295872 0.821E-03 0.005591 0.120E-04 18427.4271
|
|
1789 -247.578779 0.955E-04 0.295893 0.819E-03 0.005591 0.120E-04 18433.3291
|
|
1791 -247.578777 0.954E-04 0.295878 0.819E-03 0.005591 0.120E-04 18434.6480
|
|
1795 -247.578775 0.953E-04 0.295849 0.817E-03 0.005590 0.119E-04 18469.8389
|
|
1801 -247.578771 0.950E-04 0.295814 0.815E-03 0.005590 0.119E-04 18479.6115
|
|
1812 -247.578775 0.947E-04 0.295838 0.812E-03 0.005591 0.119E-04 18503.7648
|
|
1813 -247.578776 0.947E-04 0.295849 0.812E-03 0.005591 0.119E-04 18522.3311
|
|
1842 -247.578762 0.940E-04 0.295719 0.806E-03 0.005589 0.118E-04 18529.7067
|
|
1843 -247.578760 0.939E-04 0.295701 0.806E-03 0.005589 0.118E-04 18568.5783
|
|
1844 -247.578760 0.939E-04 0.295703 0.806E-03 0.005589 0.118E-04 18576.8569
|
|
1849 -247.578765 0.937E-04 0.295745 0.804E-03 0.005589 0.117E-04 18578.5248
|
|
1859 -247.578763 0.934E-04 0.295726 0.802E-03 0.005589 0.117E-04 18588.3773
|
|
1860 -247.578766 0.934E-04 0.295756 0.802E-03 0.005590 0.117E-04 18596.0831
|
|
1862 -247.578769 0.933E-04 0.295769 0.801E-03 0.005590 0.117E-04 18598.6406
|
|
1867 -247.578766 0.932E-04 0.295750 0.799E-03 0.005590 0.117E-04 18602.9085
|
|
1871 -247.578770 0.930E-04 0.295775 0.798E-03 0.005590 0.117E-04 18609.1487
|
|
1887 -247.578775 0.925E-04 0.295832 0.794E-03 0.005591 0.116E-04 18610.8754
|
|
1888 -247.578766 0.920E-04 0.295784 0.792E-03 0.005589 0.115E-04 18614.9883
|
|
1892 -247.578763 0.919E-04 0.295748 0.790E-03 0.005589 0.115E-04 18616.6879
|
|
1893 -247.578764 0.919E-04 0.295756 0.790E-03 0.005589 0.115E-04 18620.8702
|
|
1896 -247.578764 0.918E-04 0.295756 0.790E-03 0.005589 0.115E-04 18651.2519
|
|
1906 -247.578760 0.916E-04 0.295720 0.788E-03 0.005588 0.115E-04 18662.8313
|
|
1932 -247.578770 0.912E-04 0.295820 0.785E-03 0.005589 0.114E-04 18674.8967
|
|
1942 -247.578762 0.910E-04 0.295751 0.783E-03 0.005588 0.114E-04 18679.7141
|
|
1946 -247.578762 0.908E-04 0.295751 0.781E-03 0.005588 0.113E-04 18690.3509
|
|
1960 -247.578769 0.904E-04 0.295806 0.778E-03 0.005589 0.113E-04 18695.6351
|
|
1969 -247.578762 0.901E-04 0.295749 0.775E-03 0.005589 0.112E-04 18700.5021
|
|
2005 -247.578764 0.891E-04 0.295736 0.767E-03 0.005589 0.111E-04 18704.8547
|
|
2013 -247.578768 0.890E-04 0.295772 0.766E-03 0.005590 0.111E-04 18706.9414
|
|
2016 -247.578766 0.889E-04 0.295763 0.765E-03 0.005589 0.111E-04 18710.3916
|
|
2017 -247.578764 0.889E-04 0.295756 0.765E-03 0.005589 0.111E-04 18736.4951
|
|
2027 -247.578761 0.886E-04 0.295727 0.763E-03 0.005589 0.111E-04 18749.7061
|
|
2033 -247.578759 0.884E-04 0.295716 0.761E-03 0.005588 0.110E-04 18755.6243
|
|
2034 -247.578758 0.883E-04 0.295712 0.761E-03 0.005588 0.110E-04 18758.1085
|
|
2050 -247.578760 0.880E-04 0.295730 0.758E-03 0.005588 0.110E-04 18765.3003
|
|
2062 -247.578767 0.876E-04 0.295774 0.755E-03 0.005589 0.109E-04 18784.2727
|
|
2111 -247.578797 0.854E-04 0.296026 0.737E-03 0.005593 0.106E-04 18807.8877
|
|
2129 -247.578791 0.850E-04 0.295990 0.734E-03 0.005592 0.106E-04 18821.4331
|
|
2147 -247.578801 0.847E-04 0.296068 0.731E-03 0.005593 0.105E-04 18837.7332
|
|
2155 -247.578800 0.846E-04 0.296060 0.730E-03 0.005593 0.105E-04 18851.8534
|
|
2158 -247.578800 0.845E-04 0.296059 0.729E-03 0.005593 0.105E-04 18854.6028
|
|
2191 -247.578817 0.838E-04 0.296221 0.723E-03 0.005595 0.104E-04 18873.0156
|
|
2193 -247.578818 0.837E-04 0.296226 0.723E-03 0.005595 0.104E-04 18875.5599
|
|
2194 -247.578816 0.837E-04 0.296212 0.722E-03 0.005595 0.104E-04 18879.7558
|
|
2238 -247.578836 0.831E-04 0.296374 0.716E-03 0.005598 0.103E-04 18882.9241
|
|
2240 -247.578833 0.830E-04 0.296355 0.716E-03 0.005597 0.103E-04 18886.4397
|
|
2244 -247.578834 0.829E-04 0.296366 0.715E-03 0.005597 0.103E-04 18921.8788
|
|
2265 -247.578839 0.826E-04 0.296421 0.713E-03 0.005597 0.103E-04 18923.6401
|
|
2272 -247.578834 0.824E-04 0.296379 0.711E-03 0.005597 0.103E-04 18935.7130
|
|
2283 -247.578838 0.824E-04 0.296411 0.711E-03 0.005597 0.103E-04 18938.5057
|
|
2287 -247.578838 0.822E-04 0.296412 0.709E-03 0.005597 0.102E-04 18940.0726
|
|
2312 -247.578852 0.817E-04 0.296534 0.705E-03 0.005599 0.102E-04 18962.9781
|
|
2315 -247.578854 0.817E-04 0.296555 0.705E-03 0.005599 0.102E-04 18969.8805
|
|
2342 -247.578861 0.811E-04 0.296602 0.700E-03 0.005600 0.101E-04 18973.1611
|
|
2367 -247.578847 0.793E-04 0.296533 0.686E-03 0.005598 0.985E-05 18974.6376
|
|
2368 -247.578846 0.793E-04 0.296522 0.685E-03 0.005598 0.984E-05 19018.0155
|
|
2380 -247.578842 0.791E-04 0.296486 0.684E-03 0.005597 0.982E-05 19019.1589
|
|
2424 -247.578829 0.784E-04 0.296390 0.678E-03 0.005595 0.973E-05 19023.1418
|
|
2426 -247.578830 0.784E-04 0.296402 0.678E-03 0.005595 0.973E-05 19026.0318
|
|
2442 -247.578817 0.780E-04 0.296289 0.674E-03 0.005594 0.969E-05 19027.1811
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.594005205115223E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 15.135429 GB ] [ VIRT MEM : 26.240139 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20417.988878 s ] [ CPU TIME: 2431228.781619 s ] <<<<< ..
|
|
|
|
* Number of generators 20971467
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.135441 GB ] [ VIRT MEM : 26.240139 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20418.552591 s ] [ CPU TIME: 2431229.345186 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971467
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9543045020257404
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.53914206
|
|
# PT2 -0.03967472 0.00007782
|
|
# rPT2 -0.03945401 0.00007739
|
|
#
|
|
# E+PT2 -247.57881678 0.00007782
|
|
# E+rPT2 -247.57859608 0.00007739
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.073101953961990E-003
|
|
E = -247.539142064015
|
|
Variance = 0.296275724763637 +/- 6.729705455676689E-004
|
|
PT norm = 7.479308260203762E-002 +/- 6.462219330052686E-005
|
|
PT2 = -3.967471845089496E-002 +/- 7.781873596352647E-005
|
|
rPT2 = -3.945401249960945E-002 +/- 7.738583917637163E-005
|
|
E+PT2 = -247.578816782466 +/- 7.781873596352647E-005
|
|
E+rPT2 = -247.578596076514 +/- 7.738583917637163E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.998627 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20428.207200 s ] [ CPU TIME: 2432289.277866 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977569841
|
|
Ven = -988.949327257115
|
|
Vee = 287.480031511634
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.408176111625
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.998779 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20458.336704 s ] [ CPU TIME: 2436144.471880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.998802 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20458.450116 s ] [ CPU TIME: 2436158.868642 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.998802 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20458.496269 s ] [ CPU TIME: 2436164.722331 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.998806 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20458.544178 s ] [ CPU TIME: 2436170.785705 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1918391
|
|
* Number of unique beta determinants 1918122
|
|
* Saved determinants 41943040
|
|
|
|
.. >>>>> [ RES MEM : 22.611588 GB ] [ VIRT MEM : 33.135883 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22021.126838 s ] [ CPU TIME: 2442043.379817 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943040
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 68.81965136528015
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -247.5391420640 0.003073 0.129E-02
|
|
1 -247.5474984074 0.002610 0.110E-03
|
|
2 -247.5476775814 0.002627 0.903E-05
|
|
3 -247.5477028150 0.002649 0.146E-05
|
|
4 -247.5477089948 0.002649 0.448E-06
|
|
5 -247.5477108695 0.002646 0.128E-06
|
|
6 -247.5477114029 0.002645 0.431E-07
|
|
7 -247.5477115840 0.002646 0.132E-07
|
|
8 -247.5477116407 0.002646 0.432E-08
|
|
9 -247.5477116570 0.002646 0.116E-08
|
|
10 -247.5477116616 0.002647 0.327E-09
|
|
11 -247.5477116629 0.002647 0.869E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 68.321049 GB ] [ VIRT MEM : 84.424843 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34224.119174 s ] [ CPU TIME: 2473246.266968 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.383560 GB ] [ VIRT MEM : 32.859882 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34228.645569 s ] [ CPU TIME: 2473250.789911 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.5477116629197
|
|
* S^2 of state 1 0.2646593158440323E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 22.375797 GB ] [ VIRT MEM : 32.859882 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34529.867142 s ] [ CPU TIME: 2475304.963721 s ] <<<<< ..
|
|
|
|
* Number of generators 41942907
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.274704 GB ] [ VIRT MEM : 33.568623 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34555.156187 s ] [ CPU TIME: 2475699.051647 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942907
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.5477116629197
|
|
|
|
.. >>>>> [ RES MEM : 29.583961 GB ] [ VIRT MEM : 39.834064 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34586.423843 s ] [ CPU TIME: 2478190.410718 s ] <<<<< ..
|
|
|
|
* Number of generators 41942907
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 29.583961 GB ] [ VIRT MEM : 39.834064 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34587.337037 s ] [ CPU TIME: 2478191.323740 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942907
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 42607266
|
|
* Number of fragmented tasks 12704
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 69.78040230233222
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -247.580051 0.259E-02 0.247858 0.140E-01 0.004464 0.428E-03 4141.8695
|
|
4 -247.580252 0.175E-02 0.248509 0.944E-02 0.004495 0.290E-03 4963.9078
|
|
5 -247.581249 0.170E-02 0.252344 0.821E-02 0.004691 0.303E-03 5692.9980
|
|
6 -247.581861 0.151E-02 0.258640 0.938E-02 0.004744 0.250E-03 6412.8723
|
|
7 -247.581725 0.128E-02 0.259537 0.793E-02 0.004695 0.215E-03 6902.8399
|
|
8 -247.581356 0.116E-02 0.256357 0.758E-02 0.004649 0.191E-03 7579.4433
|
|
9 -247.581588 0.105E-02 0.259149 0.727E-02 0.004664 0.168E-03 8154.9632
|
|
10 -247.581474 0.943E-03 0.257170 0.679E-02 0.004663 0.150E-03 8264.4327
|
|
11 -247.581799 0.913E-03 0.259547 0.658E-02 0.004707 0.143E-03 8384.1346
|
|
12 -247.581484 0.890E-03 0.257810 0.624E-02 0.004653 0.141E-03 8669.4333
|
|
13 -247.581398 0.821E-03 0.257553 0.572E-02 0.004640 0.131E-03 8770.5023
|
|
14 -247.581558 0.777E-03 0.258528 0.538E-02 0.004664 0.123E-03 9214.7379
|
|
15 -247.581299 0.769E-03 0.256421 0.544E-02 0.004630 0.120E-03 9445.0988
|
|
16 -247.580961 0.796E-03 0.253815 0.573E-02 0.004583 0.122E-03 9468.1586
|
|
17 -247.580797 0.765E-03 0.252074 0.566E-02 0.004568 0.115E-03 9569.1962
|
|
18 -247.580631 0.740E-03 0.250632 0.552E-02 0.004549 0.110E-03 9774.4003
|
|
19 -247.580963 0.778E-03 0.253549 0.602E-02 0.004588 0.112E-03 10145.2200
|
|
20 -247.580864 0.745E-03 0.252459 0.581E-02 0.004580 0.106E-03 10549.2475
|
|
21 -247.580671 0.734E-03 0.250941 0.574E-02 0.004556 0.104E-03 10611.2557
|
|
22 -247.580744 0.703E-03 0.251246 0.547E-02 0.004570 0.100E-03 10712.1237
|
|
23 -247.581137 0.780E-03 0.254224 0.603E-02 0.004622 0.109E-03 10860.6018
|
|
24 -247.581252 0.756E-03 0.255578 0.593E-02 0.004631 0.105E-03 10998.8565
|
|
25 -247.581290 0.725E-03 0.255843 0.570E-02 0.004635 0.100E-03 11089.3748
|
|
26 -247.581332 0.698E-03 0.256353 0.550E-02 0.004637 0.964E-04 11181.2830
|
|
27 -247.581614 0.730E-03 0.258930 0.589E-02 0.004670 0.986E-04 11506.0908
|
|
28 -247.581712 0.710E-03 0.259591 0.571E-02 0.004686 0.964E-04 11798.9570
|
|
29 -247.581792 0.689E-03 0.260251 0.555E-02 0.004696 0.935E-04 12045.0442
|
|
30 -247.581565 0.704E-03 0.258271 0.572E-02 0.004669 0.945E-04 12301.6253
|
|
31 -247.581493 0.685E-03 0.257622 0.557E-02 0.004660 0.918E-04 12410.1674
|
|
32 -247.581488 0.662E-03 0.257418 0.538E-02 0.004661 0.889E-04 12621.3279
|
|
33 -247.581341 0.658E-03 0.256148 0.537E-02 0.004643 0.881E-04 12690.6184
|
|
34 -247.581401 0.641E-03 0.256611 0.523E-02 0.004651 0.859E-04 12973.0389
|
|
35 -247.581245 0.642E-03 0.255304 0.524E-02 0.004633 0.854E-04 13103.3480
|
|
36 -247.581098 0.642E-03 0.254484 0.517E-02 0.004608 0.865E-04 13159.3947
|
|
37 -247.581175 0.629E-03 0.255407 0.511E-02 0.004613 0.843E-04 13250.3675
|
|
38 -247.581048 0.625E-03 0.254262 0.510E-02 0.004599 0.834E-04 13328.8590
|
|
39 -247.580982 0.612E-03 0.253805 0.499E-02 0.004589 0.818E-04 13408.4304
|
|
40 -247.580994 0.596E-03 0.254052 0.487E-02 0.004589 0.797E-04 13542.2049
|
|
41 -247.580962 0.583E-03 0.254028 0.475E-02 0.004581 0.781E-04 13717.8405
|
|
42 -247.581060 0.577E-03 0.254815 0.470E-02 0.004593 0.772E-04 13913.1147
|
|
43 -247.581076 0.564E-03 0.255017 0.459E-02 0.004594 0.755E-04 14104.2527
|
|
44 -247.581133 0.554E-03 0.255522 0.451E-02 0.004599 0.739E-04 14184.1789
|
|
45 -247.580980 0.563E-03 0.254317 0.457E-02 0.004579 0.752E-04 14286.5207
|
|
46 -247.581021 0.552E-03 0.254724 0.450E-02 0.004583 0.736E-04 14314.4928
|
|
47 -247.580991 0.541E-03 0.254485 0.440E-02 0.004579 0.723E-04 14474.4031
|
|
48 -247.581023 0.531E-03 0.254675 0.431E-02 0.004584 0.710E-04 14520.0536
|
|
49 -247.581065 0.521E-03 0.254956 0.423E-02 0.004590 0.698E-04 14618.0556
|
|
50 -247.581070 0.511E-03 0.254974 0.415E-02 0.004592 0.683E-04 14701.5893
|
|
51 -247.581058 0.501E-03 0.254639 0.408E-02 0.004593 0.670E-04 14732.0804
|
|
52 -247.581082 0.492E-03 0.254970 0.401E-02 0.004594 0.657E-04 14842.3052
|
|
53 -247.581121 0.484E-03 0.255206 0.395E-02 0.004600 0.647E-04 14882.8344
|
|
54 -247.581227 0.487E-03 0.256182 0.400E-02 0.004612 0.644E-04 14914.2323
|
|
55 -247.581239 0.478E-03 0.256212 0.392E-02 0.004614 0.633E-04 15035.9532
|
|
56 -247.581190 0.472E-03 0.255761 0.387E-02 0.004608 0.624E-04 15060.5671
|
|
58 -247.581103 0.459E-03 0.254866 0.379E-02 0.004600 0.607E-04 15193.3357
|
|
59 -247.581090 0.452E-03 0.254798 0.372E-02 0.004598 0.597E-04 15205.4412
|
|
60 -247.581239 0.469E-03 0.256234 0.393E-02 0.004615 0.612E-04 15241.7282
|
|
61 -247.581131 0.473E-03 0.255216 0.399E-02 0.004604 0.612E-04 15277.1164
|
|
62 -247.581149 0.465E-03 0.255286 0.393E-02 0.004607 0.603E-04 15352.9520
|
|
63 -247.581126 0.459E-03 0.255081 0.387E-02 0.004605 0.594E-04 15423.6030
|
|
64 -247.581032 0.461E-03 0.254295 0.389E-02 0.004593 0.596E-04 15457.2467
|
|
67 -247.581189 0.470E-03 0.255553 0.397E-02 0.004614 0.605E-04 15553.0752
|
|
68 -247.581167 0.464E-03 0.255496 0.392E-02 0.004610 0.597E-04 15603.2528
|
|
69 -247.581144 0.458E-03 0.255272 0.387E-02 0.004608 0.589E-04 15634.0152
|
|
70 -247.581200 0.455E-03 0.255780 0.384E-02 0.004614 0.584E-04 15694.6839
|
|
71 -247.581106 0.458E-03 0.255068 0.386E-02 0.004601 0.589E-04 15781.2662
|
|
73 -247.581073 0.446E-03 0.254749 0.376E-02 0.004598 0.575E-04 15810.7107
|
|
74 -247.581010 0.445E-03 0.254346 0.373E-02 0.004588 0.574E-04 15921.2359
|
|
75 -247.581066 0.442E-03 0.254915 0.373E-02 0.004594 0.569E-04 15955.3760
|
|
76 -247.580973 0.446E-03 0.254148 0.376E-02 0.004582 0.573E-04 15986.9266
|
|
77 -247.580989 0.441E-03 0.254313 0.371E-02 0.004583 0.566E-04 16091.9853
|
|
78 -247.581007 0.435E-03 0.254667 0.368E-02 0.004583 0.559E-04 16162.7207
|
|
80 -247.581098 0.438E-03 0.255359 0.369E-02 0.004595 0.562E-04 16240.6189
|
|
81 -247.581107 0.432E-03 0.255415 0.364E-02 0.004597 0.555E-04 16295.9670
|
|
82 -247.581208 0.439E-03 0.256323 0.372E-02 0.004609 0.559E-04 16340.0233
|
|
84 -247.581076 0.438E-03 0.255280 0.370E-02 0.004591 0.561E-04 16447.6802
|
|
85 -247.581032 0.436E-03 0.254904 0.368E-02 0.004586 0.556E-04 16488.1980
|
|
86 -247.581004 0.431E-03 0.254741 0.364E-02 0.004582 0.552E-04 16518.7367
|
|
87 -247.580950 0.430E-03 0.254245 0.363E-02 0.004576 0.548E-04 16640.3909
|
|
88 -247.580959 0.425E-03 0.254239 0.359E-02 0.004579 0.543E-04 16644.7646
|
|
89 -247.580899 0.424E-03 0.253699 0.359E-02 0.004572 0.540E-04 16719.0849
|
|
91 -247.580929 0.417E-03 0.253962 0.352E-02 0.004575 0.531E-04 16787.9258
|
|
92 -247.580988 0.416E-03 0.254491 0.352E-02 0.004582 0.530E-04 16837.2537
|
|
93 -247.580954 0.413E-03 0.254302 0.349E-02 0.004576 0.527E-04 16871.7456
|
|
94 -247.580949 0.409E-03 0.254420 0.345E-02 0.004573 0.523E-04 16939.2973
|
|
95 -247.580980 0.406E-03 0.254638 0.342E-02 0.004578 0.519E-04 16967.4104
|
|
96 -247.580986 0.402E-03 0.254702 0.339E-02 0.004579 0.514E-04 17014.3251
|
|
97 -247.581004 0.398E-03 0.254849 0.336E-02 0.004581 0.509E-04 17048.0278
|
|
98 -247.581090 0.403E-03 0.255589 0.341E-02 0.004592 0.514E-04 17121.1673
|
|
100 -247.581044 0.396E-03 0.255233 0.335E-02 0.004586 0.506E-04 17181.1773
|
|
101 -247.581006 0.394E-03 0.254890 0.333E-02 0.004581 0.503E-04 17191.1290
|
|
103 -247.581029 0.387E-03 0.255072 0.328E-02 0.004584 0.493E-04 17291.1172
|
|
104 -247.580973 0.388E-03 0.254643 0.328E-02 0.004577 0.494E-04 17365.1748
|
|
105 -247.580973 0.384E-03 0.254625 0.325E-02 0.004577 0.490E-04 17405.4790
|
|
107 -247.581063 0.382E-03 0.255514 0.325E-02 0.004586 0.485E-04 17473.3147
|
|
108 -247.581086 0.379E-03 0.255735 0.322E-02 0.004588 0.481E-04 17484.4900
|
|
109 -247.581040 0.379E-03 0.255362 0.321E-02 0.004582 0.480E-04 17501.3639
|
|
110 -247.581089 0.378E-03 0.255703 0.320E-02 0.004589 0.481E-04 17540.4349
|
|
111 -247.581104 0.375E-03 0.255835 0.317E-02 0.004591 0.478E-04 17584.7057
|
|
112 -247.581111 0.372E-03 0.255864 0.314E-02 0.004592 0.473E-04 17649.7947
|
|
113 -247.581117 0.369E-03 0.255895 0.312E-02 0.004593 0.469E-04 17709.5131
|
|
114 -247.581131 0.366E-03 0.256034 0.309E-02 0.004594 0.465E-04 17763.2660
|
|
115 -247.581122 0.363E-03 0.256124 0.307E-02 0.004592 0.462E-04 17771.6396
|
|
116 -247.581131 0.359E-03 0.256201 0.304E-02 0.004592 0.458E-04 17821.9050
|
|
117 -247.581181 0.360E-03 0.256677 0.305E-02 0.004598 0.458E-04 17841.8526
|
|
118 -247.581212 0.358E-03 0.256894 0.303E-02 0.004602 0.456E-04 17867.2974
|
|
119 -247.581205 0.355E-03 0.256900 0.301E-02 0.004600 0.453E-04 17892.0945
|
|
120 -247.581199 0.352E-03 0.256823 0.298E-02 0.004600 0.449E-04 17940.1317
|
|
122 -247.581263 0.355E-03 0.257404 0.302E-02 0.004608 0.451E-04 18032.3461
|
|
123 -247.581204 0.357E-03 0.256845 0.305E-02 0.004602 0.452E-04 18069.5228
|
|
124 -247.581225 0.355E-03 0.256999 0.303E-02 0.004605 0.450E-04 18193.5751
|
|
125 -247.581280 0.356E-03 0.257346 0.302E-02 0.004614 0.455E-04 18246.2824
|
|
126 -247.581330 0.357E-03 0.257909 0.305E-02 0.004618 0.453E-04 18291.3473
|
|
127 -247.581303 0.355E-03 0.257676 0.303E-02 0.004614 0.451E-04 18344.2627
|
|
128 -247.581303 0.353E-03 0.257676 0.301E-02 0.004614 0.447E-04 18423.7891
|
|
131 -247.581383 0.356E-03 0.258535 0.306E-02 0.004621 0.450E-04 18467.6559
|
|
132 -247.581383 0.354E-03 0.258491 0.303E-02 0.004622 0.447E-04 18520.9722
|
|
133 -247.581406 0.352E-03 0.258731 0.302E-02 0.004624 0.444E-04 18539.9631
|
|
134 -247.581397 0.349E-03 0.258657 0.300E-02 0.004623 0.441E-04 18614.8151
|
|
136 -247.581390 0.346E-03 0.258635 0.297E-02 0.004622 0.436E-04 18642.4741
|
|
137 -247.581402 0.343E-03 0.258822 0.295E-02 0.004622 0.433E-04 18744.1059
|
|
138 -247.581389 0.341E-03 0.258673 0.294E-02 0.004621 0.430E-04 18817.3163
|
|
141 -247.581463 0.340E-03 0.259126 0.291E-02 0.004633 0.431E-04 18872.9015
|
|
142 -247.581464 0.338E-03 0.259158 0.289E-02 0.004632 0.428E-04 18943.9008
|
|
143 -247.581449 0.335E-03 0.259099 0.287E-02 0.004630 0.426E-04 18992.5829
|
|
145 -247.581508 0.334E-03 0.259521 0.285E-02 0.004638 0.424E-04 19047.7779
|
|
146 -247.581491 0.332E-03 0.259341 0.283E-02 0.004637 0.421E-04 19098.5975
|
|
147 -247.581457 0.331E-03 0.259086 0.283E-02 0.004632 0.421E-04 19168.9800
|
|
149 -247.581450 0.327E-03 0.259087 0.278E-02 0.004630 0.416E-04 19245.3688
|
|
150 -247.581459 0.325E-03 0.259114 0.276E-02 0.004632 0.414E-04 19278.5479
|
|
151 -247.581470 0.323E-03 0.259237 0.275E-02 0.004633 0.411E-04 19321.0086
|
|
152 -247.581499 0.322E-03 0.259433 0.274E-02 0.004637 0.410E-04 19406.2514
|
|
153 -247.581468 0.321E-03 0.259151 0.273E-02 0.004633 0.409E-04 19455.9107
|
|
154 -247.581477 0.319E-03 0.259151 0.272E-02 0.004635 0.407E-04 19522.5198
|
|
155 -247.581478 0.317E-03 0.259213 0.270E-02 0.004635 0.405E-04 19600.5425
|
|
156 -247.581512 0.317E-03 0.259490 0.270E-02 0.004639 0.404E-04 19633.4638
|
|
157 -247.581501 0.315E-03 0.259355 0.268E-02 0.004639 0.402E-04 19677.4885
|
|
158 -247.581506 0.313E-03 0.259368 0.266E-02 0.004639 0.400E-04 19698.9738
|
|
159 -247.581471 0.313E-03 0.259045 0.267E-02 0.004635 0.399E-04 19761.1722
|
|
160 -247.581433 0.314E-03 0.258680 0.267E-02 0.004631 0.399E-04 19808.9532
|
|
161 -247.581477 0.315E-03 0.259108 0.269E-02 0.004636 0.399E-04 19835.6269
|
|
162 -247.581491 0.313E-03 0.259226 0.268E-02 0.004638 0.397E-04 19854.0416
|
|
163 -247.581471 0.312E-03 0.259094 0.266E-02 0.004635 0.395E-04 19876.1279
|
|
164 -247.581448 0.311E-03 0.258907 0.266E-02 0.004632 0.394E-04 19937.9113
|
|
165 -247.581460 0.309E-03 0.258964 0.264E-02 0.004634 0.392E-04 19987.0690
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1453 -247.581610 0.103E-03 0.261107 0.894E-03 0.004640 0.127E-04 36615.0392
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1470 -247.581610 0.102E-03 0.261094 0.887E-03 0.004640 0.126E-04 36652.4543
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1471 -247.581614 0.102E-03 0.261140 0.888E-03 0.004640 0.126E-04 36712.8160
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1472 -247.581618 0.102E-03 0.261157 0.887E-03 0.004641 0.126E-04 36728.0931
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1480 -247.581618 0.101E-03 0.261138 0.884E-03 0.004641 0.126E-04 36767.3441
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1485 -247.581612 0.101E-03 0.261093 0.881E-03 0.004641 0.126E-04 36790.9671
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1490 -247.581612 0.101E-03 0.261091 0.881E-03 0.004640 0.125E-04 36812.7112
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1493 -247.581618 0.101E-03 0.261138 0.881E-03 0.004641 0.125E-04 36831.8263
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1506 -247.581616 0.100E-03 0.261143 0.873E-03 0.004641 0.124E-04 36894.0730
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1508 -247.581612 0.100E-03 0.261115 0.873E-03 0.004640 0.124E-04 36905.5150
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1513 -247.581619 0.999E-04 0.261169 0.871E-03 0.004641 0.124E-04 36927.9556
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1520 -247.581623 0.999E-04 0.261196 0.872E-03 0.004642 0.124E-04 36937.8926
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1523 -247.581620 0.998E-04 0.261170 0.871E-03 0.004641 0.124E-04 36965.2606
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1525 -247.581619 0.997E-04 0.261174 0.870E-03 0.004641 0.124E-04 36966.4841
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1527 -247.581618 0.996E-04 0.261169 0.869E-03 0.004641 0.124E-04 36983.6698
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1531 -247.581623 0.994E-04 0.261204 0.867E-03 0.004641 0.123E-04 37005.9192
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1540 -247.581616 0.992E-04 0.261147 0.865E-03 0.004641 0.123E-04 37061.4499
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1543 -247.581627 0.992E-04 0.261228 0.865E-03 0.004642 0.123E-04 37064.1779
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1545 -247.581624 0.991E-04 0.261211 0.864E-03 0.004642 0.123E-04 37079.7194
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1550 -247.581623 0.989E-04 0.261184 0.862E-03 0.004642 0.123E-04 37103.9303
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1552 -247.581622 0.989E-04 0.261176 0.861E-03 0.004642 0.123E-04 37113.1953
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1556 -247.581622 0.986E-04 0.261180 0.859E-03 0.004642 0.123E-04 37139.8956
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1557 -247.581624 0.986E-04 0.261190 0.859E-03 0.004642 0.123E-04 37142.1265
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1559 -247.581628 0.986E-04 0.261212 0.858E-03 0.004643 0.123E-04 37149.6185
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1561 -247.581628 0.985E-04 0.261224 0.857E-03 0.004643 0.123E-04 37160.6314
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1568 -247.581626 0.983E-04 0.261206 0.856E-03 0.004642 0.122E-04 37179.5639
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1577 -247.581633 0.980E-04 0.261259 0.853E-03 0.004643 0.122E-04 37240.6038
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1583 -247.581629 0.983E-04 0.261227 0.856E-03 0.004643 0.122E-04 37249.8977
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1589 -247.581630 0.983E-04 0.261237 0.856E-03 0.004643 0.122E-04 37273.8194
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1592 -247.581633 0.982E-04 0.261265 0.855E-03 0.004643 0.122E-04 37303.7088
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1599 -247.581637 0.980E-04 0.261280 0.853E-03 0.004644 0.122E-04 37311.5093
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1600 -247.581637 0.980E-04 0.261273 0.852E-03 0.004644 0.122E-04 37315.7955
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1601 -247.581634 0.979E-04 0.261252 0.852E-03 0.004644 0.122E-04 37329.9661
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1604 -247.581636 0.979E-04 0.261257 0.851E-03 0.004644 0.122E-04 37331.2974
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1608 -247.581637 0.977E-04 0.261274 0.849E-03 0.004644 0.122E-04 37350.9361
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1620 -247.581642 0.973E-04 0.261342 0.847E-03 0.004644 0.121E-04 37418.8598
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1621 -247.581644 0.973E-04 0.261357 0.846E-03 0.004645 0.121E-04 37424.8257
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1626 -247.581653 0.972E-04 0.261459 0.846E-03 0.004645 0.121E-04 37449.4280
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1632 -247.581651 0.969E-04 0.261440 0.843E-03 0.004645 0.121E-04 37474.3091
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1633 -247.581648 0.969E-04 0.261419 0.843E-03 0.004645 0.121E-04 37486.3158
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1634 -247.581648 0.968E-04 0.261416 0.843E-03 0.004645 0.120E-04 37491.3290
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1637 -247.581644 0.968E-04 0.261396 0.842E-03 0.004644 0.120E-04 37502.4133
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1638 -247.581643 0.967E-04 0.261380 0.842E-03 0.004644 0.120E-04 37505.4585
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1643 -247.581638 0.965E-04 0.261342 0.840E-03 0.004643 0.120E-04 37526.8974
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1656 -247.581636 0.963E-04 0.261319 0.837E-03 0.004643 0.120E-04 37581.9327
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1659 -247.581647 0.966E-04 0.261412 0.840E-03 0.004644 0.120E-04 37593.6866
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1661 -247.581645 0.965E-04 0.261405 0.839E-03 0.004644 0.120E-04 37601.1730
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1665 -247.581652 0.964E-04 0.261424 0.838E-03 0.004645 0.120E-04 37648.2088
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1671 -247.581645 0.961E-04 0.261375 0.836E-03 0.004645 0.119E-04 37674.6047
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1678 -247.581643 0.957E-04 0.261350 0.833E-03 0.004644 0.119E-04 37677.8476
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1679 -247.581649 0.958E-04 0.261399 0.834E-03 0.004645 0.119E-04 37680.9640
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1684 -247.581646 0.956E-04 0.261373 0.832E-03 0.004645 0.119E-04 37703.3743
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1694 -247.581652 0.952E-04 0.261418 0.829E-03 0.004646 0.118E-04 37757.9981
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1697 -247.581657 0.952E-04 0.261466 0.828E-03 0.004646 0.118E-04 37774.5197
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|
1710 -247.581656 0.948E-04 0.261484 0.825E-03 0.004646 0.118E-04 37824.2253
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1713 -247.581656 0.947E-04 0.261491 0.824E-03 0.004645 0.118E-04 37833.8619
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1714 -247.581660 0.947E-04 0.261523 0.824E-03 0.004646 0.118E-04 37843.4593
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|
1716 -247.581659 0.946E-04 0.261513 0.823E-03 0.004646 0.117E-04 37849.8639
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1718 -247.581661 0.945E-04 0.261528 0.822E-03 0.004646 0.117E-04 37860.6945
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1723 -247.581659 0.943E-04 0.261511 0.821E-03 0.004646 0.117E-04 37881.0809
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1734 -247.581666 0.940E-04 0.261582 0.819E-03 0.004647 0.117E-04 37929.4653
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|
1738 -247.581665 0.938E-04 0.261578 0.817E-03 0.004646 0.116E-04 37952.9446
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1750 -247.581672 0.936E-04 0.261668 0.816E-03 0.004647 0.116E-04 37993.5245
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1753 -247.581674 0.934E-04 0.261683 0.814E-03 0.004647 0.116E-04 38008.1191
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|
1755 -247.581671 0.934E-04 0.261662 0.814E-03 0.004647 0.116E-04 38020.1766
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|
1757 -247.581674 0.934E-04 0.261695 0.814E-03 0.004647 0.116E-04 38023.5406
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|
1760 -247.581673 0.934E-04 0.261687 0.814E-03 0.004647 0.116E-04 38032.1034
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|
1765 -247.581668 0.932E-04 0.261635 0.813E-03 0.004646 0.116E-04 38053.4384
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|
1774 -247.581676 0.931E-04 0.261693 0.812E-03 0.004647 0.115E-04 38101.5991
|
|
1779 -247.581669 0.930E-04 0.261640 0.812E-03 0.004646 0.115E-04 38117.2087
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|
1781 -247.581671 0.930E-04 0.261670 0.811E-03 0.004647 0.115E-04 38125.9231
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|
1791 -247.581679 0.928E-04 0.261747 0.810E-03 0.004647 0.115E-04 38167.7662
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|
1795 -247.581676 0.926E-04 0.261726 0.809E-03 0.004647 0.115E-04 38183.8220
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|
1797 -247.581672 0.926E-04 0.261687 0.809E-03 0.004647 0.115E-04 38196.2301
|
|
1798 -247.581670 0.926E-04 0.261679 0.808E-03 0.004646 0.115E-04 38200.5863
|
|
1800 -247.581669 0.925E-04 0.261670 0.808E-03 0.004646 0.115E-04 38209.9003
|
|
1806 -247.581672 0.923E-04 0.261685 0.806E-03 0.004647 0.114E-04 38239.9006
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|
1818 -247.581675 0.920E-04 0.261716 0.802E-03 0.004647 0.114E-04 38275.4639
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|
1821 -247.581674 0.918E-04 0.261704 0.801E-03 0.004647 0.114E-04 38307.9461
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|
1834 -247.581664 0.914E-04 0.261625 0.798E-03 0.004645 0.113E-04 38339.2583
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|
1838 -247.581667 0.914E-04 0.261646 0.797E-03 0.004646 0.113E-04 38358.9016
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|
1842 -247.581665 0.913E-04 0.261617 0.796E-03 0.004646 0.113E-04 38372.3296
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|
1843 -247.581665 0.912E-04 0.261617 0.796E-03 0.004646 0.113E-04 38378.0189
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|
1846 -247.581668 0.911E-04 0.261645 0.795E-03 0.004646 0.113E-04 38383.1790
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|
1853 -247.581672 0.907E-04 0.261682 0.791E-03 0.004646 0.112E-04 38412.1285
|
|
1861 -247.581678 0.905E-04 0.261757 0.790E-03 0.004647 0.112E-04 38443.8704
|
|
1866 -247.581680 0.904E-04 0.261764 0.789E-03 0.004647 0.112E-04 38470.4005
|
|
1869 -247.581679 0.903E-04 0.261759 0.788E-03 0.004647 0.112E-04 38478.6162
|
|
1876 -247.581682 0.902E-04 0.261781 0.787E-03 0.004647 0.112E-04 38515.7249
|
|
1881 -247.581680 0.901E-04 0.261789 0.786E-03 0.004647 0.112E-04 38558.5003
|
|
1895 -247.581686 0.897E-04 0.261824 0.783E-03 0.004648 0.111E-04 38595.6393
|
|
1904 -247.581683 0.895E-04 0.261794 0.782E-03 0.004648 0.111E-04 38615.2719
|
|
1911 -247.581674 0.894E-04 0.261708 0.781E-03 0.004646 0.111E-04 38643.5852
|
|
1912 -247.581674 0.894E-04 0.261709 0.780E-03 0.004646 0.111E-04 38675.6376
|
|
1923 -247.581662 0.890E-04 0.261605 0.777E-03 0.004645 0.110E-04 38690.7636
|
|
1930 -247.581673 0.889E-04 0.261690 0.776E-03 0.004647 0.110E-04 38720.9653
|
|
1933 -247.581670 0.889E-04 0.261653 0.775E-03 0.004646 0.110E-04 38729.0203
|
|
1934 -247.581670 0.888E-04 0.261650 0.775E-03 0.004646 0.110E-04 38733.1893
|
|
1945 -247.581668 0.886E-04 0.261650 0.774E-03 0.004646 0.110E-04 38766.8604
|
|
1950 -247.581665 0.885E-04 0.261615 0.773E-03 0.004646 0.110E-04 38794.0297
|
|
1958 -247.581665 0.882E-04 0.261603 0.770E-03 0.004646 0.109E-04 38821.5256
|
|
1967 -247.581670 0.879E-04 0.261654 0.768E-03 0.004646 0.109E-04 38851.8828
|
|
1972 -247.581669 0.877E-04 0.261646 0.766E-03 0.004646 0.109E-04 38860.6391
|
|
1980 -247.581662 0.875E-04 0.261582 0.764E-03 0.004645 0.108E-04 38914.2768
|
|
1993 -247.581660 0.873E-04 0.261559 0.763E-03 0.004645 0.108E-04 38949.2606
|
|
2001 -247.581669 0.874E-04 0.261653 0.765E-03 0.004646 0.108E-04 38966.1994
|
|
2009 -247.581672 0.873E-04 0.261670 0.763E-03 0.004647 0.108E-04 38992.3286
|
|
2016 -247.581667 0.872E-04 0.261625 0.762E-03 0.004646 0.108E-04 39030.6341
|
|
2019 -247.581668 0.872E-04 0.261629 0.762E-03 0.004646 0.108E-04 39032.4504
|
|
2030 -247.581678 0.870E-04 0.261710 0.760E-03 0.004647 0.107E-04 39113.0901
|
|
2046 -247.581669 0.866E-04 0.261614 0.757E-03 0.004647 0.107E-04 39118.1521
|
|
2050 -247.581674 0.865E-04 0.261638 0.756E-03 0.004647 0.107E-04 39127.2141
|
|
2057 -247.581680 0.864E-04 0.261684 0.755E-03 0.004648 0.107E-04 39157.6976
|
|
2073 -247.581682 0.853E-04 0.261718 0.748E-03 0.004648 0.105E-04 39201.7591
|
|
2108 -247.581692 0.844E-04 0.261795 0.739E-03 0.004650 0.104E-04 39253.4702
|
|
2115 -247.581693 0.842E-04 0.261805 0.738E-03 0.004650 0.104E-04 39264.1574
|
|
2129 -247.581694 0.841E-04 0.261811 0.736E-03 0.004650 0.104E-04 39286.0131
|
|
2160 -247.581696 0.834E-04 0.261824 0.730E-03 0.004650 0.103E-04 39341.1943
|
|
2185 -247.581682 0.829E-04 0.261753 0.726E-03 0.004648 0.102E-04 39359.8004
|
|
2189 -247.581684 0.828E-04 0.261762 0.725E-03 0.004648 0.102E-04 39368.3079
|
|
2221 -247.581701 0.824E-04 0.261915 0.722E-03 0.004650 0.102E-04 39370.2588
|
|
2225 -247.581697 0.823E-04 0.261880 0.721E-03 0.004650 0.102E-04 39418.9130
|
|
2227 -247.581695 0.823E-04 0.261864 0.721E-03 0.004650 0.102E-04 39420.5561
|
|
2229 -247.581695 0.823E-04 0.261866 0.721E-03 0.004650 0.102E-04 39426.9652
|
|
2234 -247.581705 0.823E-04 0.261950 0.721E-03 0.004651 0.102E-04 39444.4990
|
|
2246 -247.581702 0.820E-04 0.261913 0.718E-03 0.004651 0.101E-04 39458.1171
|
|
2249 -247.581698 0.819E-04 0.261876 0.718E-03 0.004650 0.101E-04 39461.9527
|
|
2286 -247.581680 0.811E-04 0.261704 0.710E-03 0.004648 0.100E-04 39522.9448
|
|
2300 -247.581674 0.808E-04 0.261638 0.707E-03 0.004648 0.997E-05 39529.4856
|
|
2305 -247.581666 0.808E-04 0.261567 0.707E-03 0.004647 0.998E-05 39533.5283
|
|
2340 -247.581661 0.792E-04 0.261541 0.694E-03 0.004646 0.976E-05 39586.0569
|
|
2342 -247.581662 0.791E-04 0.261557 0.693E-03 0.004646 0.976E-05 39612.5522
|
|
2361 -247.581665 0.787E-04 0.261585 0.690E-03 0.004646 0.971E-05 39633.0352
|
|
2370 -247.581676 0.788E-04 0.261677 0.691E-03 0.004648 0.972E-05 39640.7180
|
|
2371 -247.581677 0.788E-04 0.261680 0.690E-03 0.004648 0.972E-05 39653.0633
|
|
2415 -247.581677 0.781E-04 0.261682 0.684E-03 0.004648 0.964E-05 39712.1470
|
|
2458 -247.581679 0.778E-04 0.261702 0.682E-03 0.004648 0.959E-05 39777.8937
|
|
2488 -247.581669 0.772E-04 0.261631 0.676E-03 0.004646 0.952E-05 39795.3249
|
|
2497 -247.581665 0.770E-04 0.261594 0.675E-03 0.004646 0.950E-05 39817.4908
|
|
2505 -247.581659 0.770E-04 0.261533 0.674E-03 0.004645 0.949E-05 39829.4691
|
|
2538 -247.581654 0.765E-04 0.261462 0.670E-03 0.004645 0.942E-05 39867.2312
|
|
2544 -247.581648 0.764E-04 0.261414 0.670E-03 0.004644 0.942E-05 39902.3525
|
|
2580 -247.581649 0.759E-04 0.261437 0.665E-03 0.004644 0.935E-05 39921.5179
|
|
2594 -247.581646 0.757E-04 0.261411 0.663E-03 0.004644 0.933E-05 39941.3791
|
|
2596 -247.581644 0.756E-04 0.261397 0.663E-03 0.004644 0.932E-05 39953.7593
|
|
2608 -247.581641 0.754E-04 0.261374 0.661E-03 0.004643 0.930E-05 39970.1774
|
|
2624 -247.581645 0.751E-04 0.261411 0.658E-03 0.004644 0.927E-05 40008.3055
|
|
2659 -247.581661 0.747E-04 0.261523 0.654E-03 0.004646 0.922E-05 40050.8981
|
|
2665 -247.581667 0.746E-04 0.261564 0.653E-03 0.004647 0.921E-05 40061.1690
|
|
2684 -247.581665 0.742E-04 0.261542 0.650E-03 0.004647 0.917E-05 40070.6945
|
|
2698 -247.581657 0.740E-04 0.261476 0.648E-03 0.004646 0.914E-05 40098.2737
|
|
2713 -247.581653 0.739E-04 0.261444 0.647E-03 0.004645 0.913E-05 40125.7498
|
|
2729 -247.581657 0.737E-04 0.261465 0.645E-03 0.004646 0.910E-05 40142.4897
|
|
2749 -247.581659 0.734E-04 0.261480 0.642E-03 0.004646 0.906E-05 40161.3449
|
|
2760 -247.581657 0.733E-04 0.261454 0.641E-03 0.004646 0.906E-05 40194.9370
|
|
2789 -247.581647 0.729E-04 0.261360 0.638E-03 0.004645 0.901E-05 40217.1502
|
|
2796 -247.581643 0.728E-04 0.261334 0.637E-03 0.004644 0.901E-05 40226.9548
|
|
2803 -247.581641 0.727E-04 0.261311 0.636E-03 0.004644 0.899E-05 40254.9909
|
|
2824 -247.581644 0.723E-04 0.261348 0.632E-03 0.004644 0.894E-05 40270.5915
|
|
2842 -247.581639 0.721E-04 0.261302 0.630E-03 0.004644 0.891E-05 40291.3917
|
|
2845 -247.581642 0.720E-04 0.261316 0.630E-03 0.004644 0.890E-05 40294.7764
|
|
2853 -247.581644 0.718E-04 0.261346 0.628E-03 0.004644 0.889E-05 40312.8300
|
|
2857 -247.581647 0.718E-04 0.261367 0.628E-03 0.004645 0.889E-05 40319.6888
|
|
2870 -247.581648 0.716E-04 0.261374 0.626E-03 0.004645 0.886E-05 40338.5223
|
|
2892 -247.581639 0.714E-04 0.261293 0.624E-03 0.004644 0.883E-05 40359.4955
|
|
2910 -247.581643 0.713E-04 0.261309 0.623E-03 0.004644 0.883E-05 40401.5366
|
|
2936 -247.581644 0.710E-04 0.261327 0.621E-03 0.004645 0.879E-05 40420.4244
|
|
2948 -247.581649 0.709E-04 0.261359 0.620E-03 0.004645 0.877E-05 40458.3151
|
|
2962 -247.581663 0.708E-04 0.261470 0.618E-03 0.004647 0.876E-05 40461.1676
|
|
2965 -247.581666 0.707E-04 0.261495 0.618E-03 0.004647 0.876E-05 40466.1605
|
|
2977 -247.581661 0.706E-04 0.261451 0.617E-03 0.004647 0.874E-05 40485.4770
|
|
2982 -247.581659 0.706E-04 0.261435 0.616E-03 0.004647 0.873E-05 40490.5741
|
|
2997 -247.581659 0.704E-04 0.261454 0.616E-03 0.004646 0.871E-05 40509.1283
|
|
3013 -247.581661 0.702E-04 0.261471 0.614E-03 0.004647 0.869E-05 40538.3599
|
|
3039 -247.581679 0.691E-04 0.261592 0.605E-03 0.004649 0.853E-05 40558.5776
|
|
3044 -247.581676 0.690E-04 0.261566 0.604E-03 0.004649 0.852E-05 40566.4370
|
|
3059 -247.581679 0.688E-04 0.261580 0.602E-03 0.004649 0.849E-05 40586.4295
|
|
3087 -247.581663 0.684E-04 0.261433 0.599E-03 0.004647 0.845E-05 40649.2701
|
|
3093 -247.581659 0.684E-04 0.261396 0.599E-03 0.004647 0.844E-05 40656.2220
|
|
3110 -247.581659 0.683E-04 0.261385 0.597E-03 0.004647 0.843E-05 40663.0077
|
|
3123 -247.581655 0.681E-04 0.261346 0.596E-03 0.004647 0.841E-05 40678.2999
|
|
3144 -247.581659 0.679E-04 0.261385 0.594E-03 0.004647 0.839E-05 40697.9011
|
|
3145 -247.581659 0.679E-04 0.261379 0.594E-03 0.004647 0.838E-05 40782.3667
|
|
3217 -247.581664 0.669E-04 0.261415 0.586E-03 0.004648 0.827E-05 40783.9207
|
|
3243 -247.581663 0.667E-04 0.261407 0.583E-03 0.004648 0.824E-05 40788.0188
|
|
3244 -247.581665 0.667E-04 0.261430 0.583E-03 0.004648 0.824E-05 40790.3326
|
|
3246 -247.581667 0.667E-04 0.261457 0.583E-03 0.004648 0.824E-05 40793.5811
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.646886864162826E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 27.022884 GB ] [ VIRT MEM : 38.614716 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75561.346410 s ] [ CPU TIME: 7666194.484159 s ] <<<<< ..
|
|
|
|
* Number of generators 41942907
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 27.022896 GB ] [ VIRT MEM : 38.614716 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75562.282855 s ] [ CPU TIME: 7666195.419811 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942907
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9609973606067448
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.54771166
|
|
# PT2 -0.03394560 0.00006647
|
|
# rPT2 -0.03378859 0.00006616
|
|
#
|
|
# E+PT2 -247.58165727 0.00006647
|
|
# E+rPT2 -247.58150026 0.00006616
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.646593158440323E-003
|
|
E = -247.547711662920
|
|
Variance = 0.261366728248716 +/- 5.815669288383629E-004
|
|
PT norm = 6.816807804363290E-002 +/- 6.023700169775753E-005
|
|
PT2 = -3.394560473384056E-002 +/- 6.646970217727538E-005
|
|
rPT2 = -3.378859296503280E-002 +/- 6.616225366979380E-005
|
|
E+PT2 = -247.581657267654 +/- 6.646970217727538E-005
|
|
E+rPT2 = -247.581500255885 +/- 6.616225366979380E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977569841
|
|
Ven = -988.948395453659
|
|
Vee = 287.456198259720
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.422507961179
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0395 -247.59882080
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 3331104
|
|
* Number of unique beta determinants 3331736
|
|
* Saved determinants 83886080
|
|
|
|
.. >>>>> [ RES MEM : 41.610104 GB ] [ VIRT MEM : 51.909935 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 80965.517108 s ] [ CPU TIME: 7701237.884447 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 134.9882060326636
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -247.5477116628 0.002647 0.110E-02
|