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sfBSE/output/Be/Be_Si.nofci.out

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fci outputs
2021-01-16 20:18:04 +01:00
Date: 16/01/2021 19:28:09
===============
Quantum Package
===============
Git Commit: Faster compilation
Git Date : Tue Dec 15 18:40:37 2020 +0100
Git SHA1 : 1da715d8f28307bc43665ee594ace236e0294289
EZFIO Dir : Be_Si
Task server running : tcp://10.1.255.212:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009556 GB ] [ VIRT MEM : 0.142624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002006 s ] [ CPU TIME: 0.011436 s ] <<<<< ..
* mo_num 103
MO map initialized: 14346046
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016403 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018769 s ] [ CPU TIME: 0.254755 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024106 s ] [ CPU TIME: 0.373916 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029706 s ] [ CPU TIME: 0.503187 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032644 s ] [ CPU TIME: 0.571199 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037158 s ] [ CPU TIME: 0.674800 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039747 s ] [ CPU TIME: 0.734854 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041241 s ] [ CPU TIME: 0.771051 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.018879 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046864 s ] [ CPU TIME: 0.904443 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.018921 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052643 s ] [ CPU TIME: 1.052624 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.018940 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057611 s ] [ CPU TIME: 1.178341 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.018940 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060532 s ] [ CPU TIME: 1.258026 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064725 s ] [ CPU TIME: 1.368747 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105053 s ] [ CPU TIME: 2.201647 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148312 s ] [ CPU TIME: 3.317681 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022419 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152316 s ] [ CPU TIME: 3.418529 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157163 s ] [ CPU TIME: 3.540488 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022438 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160524 s ] [ CPU TIME: 3.625283 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
Be 4.000000 0.000000 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 24.3610420227051 MB
Number of AO integrals : 1994949
cpu time : 16.9334650000000 s
wall time : 1.04488015174866 s ( x 16.2061313650767 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.055916 GB ] [ VIRT MEM : 2.183022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.079921 s ] [ CPU TIME: 17.569159 s ] <<<<< ..
Read mo_coef
Buffers : 34.99942 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.399708 GB ] [ VIRT MEM : 2.907913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.135239 s ] [ CPU TIME: 18.734114 s ] <<<<< ..
20.00000 % in 4.42853307723999 s 242.926830291748 MB
29.52381 % in 6.30737304687500 s 243.100627899170 MB
56.19048 % in 8.08453822135925 s 243.100627899170 MB
82.85714 % in 9.54892611503601 s 243.100627899170 MB
Molecular integrals provided:
Size of MO map 243.100627899170 MB
Number of MO integrals: 14346046
cpu time : 277.811120000000 s
wall time : 10.9769749641418 s ( x 25.3085318047565 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.062167 s ] [ CPU TIME: 295.515418 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.064768 s ] [ CPU TIME: 295.583435 s ] <<<<< ..
* mo_label Natural
* Number of determinants 323
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.071503 s ] [ CPU TIME: 295.759380 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.072540 s ] [ CPU TIME: 295.786657 s ] <<<<< ..
* Dimension of the psi arrays 100000
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.602180 GB ] [ VIRT MEM : 2.760307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.084090 s ] [ CPU TIME: 296.087753 s ] <<<<< ..
Read psi_coef 323 10
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.609653 GB ] [ VIRT MEM : 2.767765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.098210 s ] [ CPU TIME: 296.456328 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.609653 GB ] [ VIRT MEM : 2.767765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.099108 s ] [ CPU TIME: 296.480928 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.077875 s ] [ CPU TIME: 320.203482 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.079318 s ] [ CPU TIME: 320.218298 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.081857 s ] [ CPU TIME: 320.243173 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.102204 s ] [ CPU TIME: 320.759551 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.288195 s ] [ CPU TIME: 325.855184 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.289483 s ] [ CPU TIME: 325.890315 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.490192 s ] [ CPU TIME: 331.403920 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.621865 s ] [ CPU TIME: 334.976361 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.622116 s ] [ CPU TIME: 334.983419 s ] <<<<< ..
* Nuclear repulsion energy 0.000000000000000
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.623120 s ] [ CPU TIME: 335.010853 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.674544 s ] [ CPU TIME: 336.398656 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.675617 s ] [ CPU TIME: 336.428094 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.676943 s ] [ CPU TIME: 336.464202 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.677861 s ] [ CPU TIME: 336.489279 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.679269 s ] [ CPU TIME: 336.527645 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.680348 s ] [ CPU TIME: 336.557091 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.681751 s ] [ CPU TIME: 336.595276 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.682859 s ] [ CPU TIME: 336.625488 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.684300 s ] [ CPU TIME: 336.664709 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.685681 s ] [ CPU TIME: 336.702313 s ] <<<<< ..
* Target maximum memory (GB) 2000
* Number of occupation patterns 162
.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.694344 s ] [ CPU TIME: 336.944410 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.696558 s ] [ CPU TIME: 337.004689 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.698008 s ] [ CPU TIME: 337.044200 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.506699 GB ] [ VIRT MEM : 5.385315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.808416 s ] [ CPU TIME: 339.972197 s ] <<<<< ..
* Energy of state 1 -14.57373016653689
* S^2 of state 1 0.1148285655162334E-27
* Energy of state 2 -14.39325212865467
* S^2 of state 2 0.1883010980762556E-26
* Energy of state 3 -14.39325159951520
* S^2 of state 3 0.2145070573476974E-25
* Energy of state 4 -14.39325145141752
* S^2 of state 4 0.2143177307304445E-25
* Energy of state 5 -14.35870667364153
* S^2 of state 5 0.9561980247410193E-27
* Energy of state 6 -14.33161910202436
* S^2 of state 6 0.3117578297433439E-26
* Energy of state 7 -14.33161882784150
* S^2 of state 7 0.1796867369912421E-25
* Energy of state 8 -14.33161863205428
* S^2 of state 8 0.2443575540012607E-25
* Energy of state 9 -14.28570641401312
* S^2 of state 9 0.8242018737749131E-26
* Energy of state 10 -14.28570637150963
* S^2 of state 10 0.5313767057568712E-26
* Saved determinants 323
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.922623 s ] [ CPU TIME: 343.027642 s ] <<<<< ..
* Number of generators 306
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.924229 s ] [ CPU TIME: 343.071017 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.933319 s ] [ CPU TIME: 343.316395 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.502608 2.738135 2.492833
2.002419 9.823360 9.157667 10.65374 2.397710
3.724254
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.935499 s ] [ CPU TIME: 343.375277 s ] <<<<< ..
* Number of unique beta determinants 162
* Number of unique alpha determinants 162
.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.390182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.936641 s ] [ CPU TIME: 343.406089 s ] <<<<< ..
* Number of selectors 306
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.523266 GB ] [ VIRT MEM : 5.418625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.946921 s ] [ CPU TIME: 343.683618 s ] <<<<< ..
* Number of core MOs 0
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.57373016653689
* PT2 Energy denominator -14.39325212865467
* PT2 Energy denominator -14.39325159951520
* PT2 Energy denominator -14.39325145141752
* PT2 Energy denominator -14.35870667364153
* PT2 Energy denominator -14.33161910202436
* PT2 Energy denominator -14.33161882784150
* PT2 Energy denominator -14.33161863205428
* PT2 Energy denominator -14.28570641401312
* PT2 Energy denominator -14.28570637150963
* Estimated memory/thread (Gb) 0.4813075065612793E-04
* Number of active MOs 103
Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.532772 GB ] [ VIRT MEM : 5.431870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.993800 s ] [ CPU TIME: 344.804400 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.550930 GB ] [ VIRT MEM : 5.455330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.999493 s ] [ CPU TIME: 344.918746 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.556297 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.000629 s ] [ CPU TIME: 344.948339 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.559238 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.001581 s ] [ CPU TIME: 344.974273 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.559238 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.002514 s ] [ CPU TIME: 345.000015 s ] <<<<< ..
Overlap of perturbed states:
1231.47255573035 2.343513645869121E-008 3.351358766965210E-007
8.846848148612335E-007 -9.889454790653535E-002 -1.279519782503181E-006
-1.874752319972533E-007 3.383625061728586E-006 -9.18380589137511
4.50197352297732
2.343513645869121E-008 0.102288393213902 1.435359077169225E-003
-4.597020022193781E-004 1.305800966320681E-009 -5.025608585857867E-002
-1.106944495369665E-002 7.627279316246369E-003 5.081231372928635E-008
4.551386533663270E-008
3.351358766965210E-007 1.435359077169225E-003 0.102735830261689
-9.891850531139852E-005 -5.234171666065658E-009 1.087081450239561E-002
-5.020769411118464E-002 9.364907270419637E-003 -8.190033286073612E-009
-4.613132217679670E-008
8.846848148612335E-007 -4.597020022193781E-004 -9.891850531139852E-005
0.103413169218433 -2.804257544522250E-009 5.845919683917026E-003
1.092035603354625E-002 5.117261634474520E-002 -4.069889927656946E-008
8.105290581692232E-008
-9.889454790653535E-002 1.305800966320681E-009 -5.234171666065658E-009
-2.804257544522250E-009 8.361097194425370E-002 -9.274189344670620E-009
-2.208347754322523E-009 8.241336838853758E-009 -9.978986812604465E-002
9.769970142119214E-002
-1.279519782503181E-006 -5.025608585857867E-002 1.087081450239561E-002
5.845919683917026E-003 -9.274189344670620E-009 4.817764382361905E-002
3.875673249561825E-004 6.417931669893105E-005 -8.354389122753953E-009
-1.139152245312086E-007
-1.874752319972533E-007 -1.106944495369665E-002 -5.020769411118464E-002
1.092035603354625E-002 -2.208347754322523E-009 3.875673249561825E-004
4.857384352585613E-002 2.294911447648398E-005 -5.528252117834489E-008
-2.087716288351488E-008
3.383625061728586E-006 7.627279316246369E-003 9.364907270419637E-003
5.117261634474520E-002 8.241336838853758E-009 6.417931669893105E-005
2.294911447648398E-005 4.856757993975801E-002 -1.328012874286526E-009
8.130220005327368E-008
-9.18380589137511 5.081231372928635E-008 -8.190033286073612E-009
-4.069889927656946E-008 -9.978986812604465E-002 -8.354389122753953E-009
-5.528252117834489E-008 -1.328012874286526E-009 3.50448013677305
-2.33065486095409
4.50197352297732 4.551386533663270E-008 -4.613132217679670E-008
8.105290581692232E-008 9.769970142119214E-002 -1.139152245312086E-007
-2.087716288351488E-008 8.130220005327368E-008 -2.33065486095409
3.31182959236124
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.502608 2.738135 2.492833
2.002419 9.823360 9.157667 10.65374 2.397710
3.724254
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.502608 2.738135 2.492833
2.002419 9.823360 9.157667 10.65374 2.397710
3.724254
* Correlation ratio 0.9072001895626246
Summary at N_det = 323
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.57373017 -14.39325213 -14.39325160 -14.39325145 -14.35870667 -14.33161910 -14.33161883 -14.33161863 -14.28570641 -14.28570637
# Excit. (au) 0.00000000 0.18047804 0.18047857 0.18047872 0.21502349 0.24211106 0.24211134 0.24211153 0.28802375 0.28802380
# Excit. (eV) 0.00000000 4.91105947 4.91107387 4.91107790 5.85108955 6.58818021 6.58818767 6.58819300 7.83752857 7.83752973
# PT2 -0.10592508 0.00000000 -0.08269272 0.00000000 -0.07797323 0.00000000 -0.08407450 0.00000000 -0.05605492 0.00000000 -0.04566353 0.00000000 -0.05406037 0.00000000 -0.05243392 0.00000000 -0.02692837 0.00000000 -0.08633907 0.00000000
# rPT2 -0.00008595 0.00000000 -0.07501913 0.00000000 -0.07070890 0.00000000 -0.07619494 0.00000000 -0.05172974 0.00000000 -0.04356468 0.00000000 -0.05155610 0.00000000 -0.05000529 0.00000000 -0.00597813 0.00000000 -0.02002377 0.00000000
#
# E+PT2 -14.67965525 0.00000000 -14.47594484 0.00000000 -14.47122483 0.00000000 -14.47732595 0.00000000 -14.41476159 0.00000000 -14.37728263 0.00000000 -14.38567920 0.00000000 -14.38405255 0.00000000 -14.31263478 0.00000000 -14.37204544 0.00000000
# E+rPT2 -14.57381611 0.00000000 -14.46827126 0.00000000 -14.46396050 0.00000000 -14.46944639 0.00000000 -14.41043642 0.00000000 -14.37518379 0.00000000 -14.38317492 0.00000000 -14.38162392 0.00000000 -14.29168454 0.00000000 -14.30573014 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.20371041 0.00000000 0.20843042 0.00000000 0.20232930 0.00000000 0.26489366 0.00000000 0.30237262 0.00000000 0.29397605 0.00000000 0.29560270 0.00000000 0.36702047 0.00000000 0.30760981 0.00000000
# Excit. (eV) 0.00000000 0.00000000 5.54324466 0.00000000 5.67168275 0.00000000 5.50566292 0.00000000 7.20812643 0.00000000 8.22798134 0.00000000 7.99949887 0.00000000 8.04376224 0.00000000 9.98713961 0.00000000 8.37049262 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 323
N_states = 10
N_sop = 162
* State 1
< S^2 > = 1.148285655162334E-028
E = -14.5737301665369
Variance = 0.661948334905754 +/- 0.000000000000000E+000
PT norm = 35.0923432636003 +/- 0.000000000000000E+000
PT2 = -0.105925084259093 +/- 0.000000000000000E+000
rPT2 = -8.594518698740739E-005 +/- 0.000000000000000E+000
E+PT2 = -14.6796552507960 +/- 0.000000000000000E+000
E+rPT2 = -14.5738161117239 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.883010980762556E-027
E = -14.3932521286547
Variance = 0.645410717054063 +/- 0.000000000000000E+000
PT norm = 0.319825566854657 +/- 0.000000000000000E+000
PT2 = -8.269271621677865E-002 +/- 0.000000000000000E+000
rPT2 = -7.501912995352739E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4759448448714 +/- 0.000000000000000E+000
E+rPT2 = -14.4682712586082 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.145070573476974E-026
E = -14.3932515995152
Variance = 0.645410780462161 +/- 0.000000000000000E+000
PT norm = 0.320524305258882 +/- 0.000000000000000E+000
PT2 = -7.797323433230199E-002 +/- 0.000000000000000E+000
rPT2 = -7.070889708353655E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4712248338475 +/- 0.000000000000000E+000
E+rPT2 = -14.4639604965987 +/- 0.000000000000000E+000
* State 4
< S^2 > = 2.143177307304445E-026
E = -14.3932514514175
Variance = 0.645410875277795 +/- 0.000000000000000E+000
PT norm = 0.321579180324897 +/- 0.000000000000000E+000
PT2 = -8.407449618417856E-002 +/- 0.000000000000000E+000
rPT2 = -7.619493633896904E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4773259476017 +/- 0.000000000000000E+000
E+rPT2 = -14.4694463877565 +/- 0.000000000000000E+000
* State 5
< S^2 > = 9.561980247410193E-028
E = -14.3587066736415
Variance = 0.619273645258989 +/- 0.000000000000000E+000
PT norm = 0.289155618904862 +/- 0.000000000000000E+000
PT2 = -5.605491791953404E-002 +/- 0.000000000000000E+000
rPT2 = -5.172974376492174E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4147615915611 +/- 0.000000000000000E+000
E+rPT2 = -14.4104364174065 +/- 0.000000000000000E+000
* State 6
< S^2 > = 3.117578297433439E-027
E = -14.3316191020244
Variance = 0.625042517992561 +/- 0.000000000000000E+000
PT norm = 0.219494063299259 +/- 0.000000000000000E+000
PT2 = -4.566352724540362E-002 +/- 0.000000000000000E+000
rPT2 = -4.356468344318896E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3772826292698 +/- 0.000000000000000E+000
E+rPT2 = -14.3751837854675 +/- 0.000000000000000E+000
* State 7
< S^2 > = 1.796867369912421E-026
E = -14.3316188278415
Variance = 0.625042702656320 +/- 0.000000000000000E+000
PT norm = 0.220394744778219 +/- 0.000000000000000E+000
PT2 = -5.406037417498272E-002 +/- 0.000000000000000E+000
rPT2 = -5.155609641492043E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3856792020165 +/- 0.000000000000000E+000
E+rPT2 = -14.3831749242564 +/- 0.000000000000000E+000
* State 8
< S^2 > = 2.443575540012607E-026
E = -14.3316186320543
Variance = 0.625042749277412 +/- 0.000000000000000E+000
PT norm = 0.220380534393939 +/- 0.000000000000000E+000
PT2 = -5.243392168041405E-002 +/- 0.000000000000000E+000
rPT2 = -5.000528595727370E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3840525537347 +/- 0.000000000000000E+000
E+rPT2 = -14.3816239180116 +/- 0.000000000000000E+000
* State 9
< S^2 > = 8.242018737749131E-027
E = -14.2857064140131
Variance = 0.619240948832568 +/- 0.000000000000000E+000
PT norm = 1.87202567738080 +/- 0.000000000000000E+000
PT2 = -2.692836596634106E-002 +/- 0.000000000000000E+000
rPT2 = -5.978129584035020E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3126347799795 +/- 0.000000000000000E+000
E+rPT2 = -14.2916845435972 +/- 0.000000000000000E+000
* State 10
< S^2 > = 5.313767057568712E-027
E = -14.2857063715096
Variance = 0.619240945881501 +/- 0.000000000000000E+000
PT norm = 1.81984328785784 +/- 0.000000000000000E+000
PT2 = -8.633906677170070E-002 +/- 0.000000000000000E+000
rPT2 = -2.002376599591447E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3720454382813 +/- 0.000000000000000E+000
E+rPT2 = -14.3057301375055 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.180478037882226 4.91105947385827
Delta E = 0.180478567021694 4.91107387248222
Delta E = 0.180478715119369 4.91107790242678
Delta E = 0.215023492895362 5.85108955237517
Delta E = 0.242111064512537 6.58818020769996
Delta E = 0.242111338695388 6.58818766859826
Delta E = 0.242111534482609 6.58819299624199
Delta E = 0.288023752523772 7.83752857204230
Delta E = 0.288023795027261 7.83752972862159
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.203710405924541 5.54324465557453
Delta E = 0.208430416948485 5.67168274769844
Delta E = 0.202329303194283 5.50566292137911
Delta E = 0.264893659234921 7.20812642920892
Delta E = 0.302372621526227 8.22798133782226
Delta E = 0.293976048779498 7.99949886638343
Delta E = 0.295602697061288 8.04376223797511
Delta E = 0.367020470816524 9.98713960686804
Delta E = 0.307609812514653 8.37049261909462
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.105544853115686 2.87202286157951
Delta E = 0.109855615125145 2.98932471644519
Delta E = 0.104369723967387 2.84004595622039
Delta E = 0.163379694317427 4.44578966520717
Delta E = 0.198632326256335 5.40506301554683
Delta E = 0.190641187467454 5.18761296834685
Delta E = 0.192192193712322 5.22981801446909
Delta E = 0.282131568126724 7.67719400533049
Delta E = 0.268085974218333 7.29499377842653
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.560513 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.707235 s ] [ CPU TIME: 353.649904 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 = 0.000000000000000E+000
Ven = -33.5872380558549
Vee = 4.46861791457460
Vecp = 0.000000000000000E+000
T = 14.5448899747434
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -32.8329219631129
Vee = 4.12901959045882
Vecp = 0.000000000000000E+000
T = 14.3106502439994
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -32.8329169837628
Vee = 4.12901661888731
Vecp = 0.000000000000000E+000
T = 14.3106487653603
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.8329158590338
Vee = 4.12901597803045
Vecp = 0.000000000000000E+000
T = 14.3106484295858
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3334374608350
Vee = 3.72529131501824
Vecp = 0.000000000000000E+000
T = 14.2494394721752
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.2752844536220
Vee = 3.70482754702443
Vecp = 0.000000000000000E+000
T = 14.2388378045733
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.2752844312913
Vee = 3.70482774617081
Vecp = 0.000000000000000E+000
T = 14.2388378572790
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.2752841874918
Vee = 3.70482764041653
Vecp = 0.000000000000000E+000
T = 14.2388379150210
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.4267371922562
Vee = 3.82800162542334
Vecp = 0.000000000000000E+000
T = 14.3130291528197
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.4267370900673
Vee = 3.82800161416842
Vecp = 0.000000000000000E+000
T = 14.3130291043892
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.788170 s ] [ CPU TIME: 355.842014 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.813153 s ] [ CPU TIME: 356.513276 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.826588 s ] [ CPU TIME: 356.872069 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.588341 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.944485 s ] [ CPU TIME: 360.047052 s ] <<<<< ..
* Number of unique alpha determinants 352
* Number of unique beta determinants 352
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.589462 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.985676 s ] [ CPU TIME: 361.185486 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.987119 s ] [ CPU TIME: 361.224954 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.989274 s ] [ CPU TIME: 361.283447 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.991373 s ] [ CPU TIME: 361.340445 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.991632 s ] [ CPU TIME: 361.347620 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 1345
* Number of threads for diagonalization 28
* Memory(Gb) 0.3298862650990486E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5737301665 0.000000 0.175E+00 -14.3932521287 0.000000 0.975E-01 -14.3932515995 0.000000 0.988E-01 -14.3932514514 0.000000 0.990E-01 -14.3587066736 0.000000 0.776E-01 -14.3316191020 0.000000 0.457E-01 -14.3316188278 0.000000 0.462E-01 -14.3316186321 0.000000 0.463E-01 -14.2857064140 0.000000 0.544E+01 -14.2857063715 0.000000 0.131E+02
1 -14.6367741921 0.000016 0.118E-02 -14.4435267796 0.000055 0.130E-02 -14.4434078615 0.000050 0.177E-02 -14.4429911603 0.000028 0.167E-02 -14.3894424608 0.000046 0.339E-01 -14.3635072960 0.000084 0.537E-02 -14.3633731520 0.000253 0.143E-02 -14.3623978246 0.000094 0.108E-01 -14.3545445944 0.000663 0.172E-01 -14.3415195658 0.012429 0.122E+01
2 -14.6377783955 0.000008 0.948E-04 -14.4449338057 0.000010 0.170E-03 -14.4448557993 0.000012 0.672E-04 -14.4444728970 0.000013 0.993E-04 -14.3912159114 0.000021 0.311E-02 -14.3647453712 0.000041 0.222E-02 -14.3644771142 0.000049 0.243E-02 -14.3637935600 0.000049 0.270E-02 -14.3616844380 0.000051 0.806E-03 -14.3537335836 0.007217 0.708E+00
3 -14.6379072561 0.000005 0.188E-04 -14.4450052536 0.000003 0.785E-05 -14.4449201040 0.000002 0.592E-05 -14.4445409898 0.000001 0.962E-05 -14.3914778344 0.000016 0.714E-03 -14.3648302794 0.000004 0.907E-04 -14.3645611620 0.000006 0.393E-04 -14.3638768807 0.000006 0.128E-03 -14.3618701871 0.000006 0.917E-04 -14.3568083700 0.000186 0.140E-01
4 -14.6379675836 0.000002 0.563E-05 -14.4450115905 0.000001 0.168E-05 -14.4449235302 0.000000 0.143E-05 -14.4445444835 0.000000 0.237E-06 -14.3916326804 0.000010 0.205E-03 -14.3648366872 0.000000 0.184E-04 -14.3645696204 0.000003 0.258E-04 -14.3638860802 0.000001 0.112E-04 -14.3618918107 0.000002 0.779E-04 -14.3569405540 0.000013 0.505E-03
5 -14.6379883059 0.000001 0.647E-06 -14.4450128323 0.000001 0.922E-06 -14.4449239853 0.000000 0.119E-06 -14.4445447605 0.000000 0.389E-07 -14.3917462858 0.000013 0.105E-03 -14.3648372421 0.000000 0.121E-05 -14.3645713630 0.000001 0.106E-04 -14.3638867221 0.000000 0.208E-05 -14.3618984042 0.000001 0.625E-04 -14.3569558916 0.000004 0.122E-03
6 -14.6379905516 0.000001 0.508E-07 -14.4450130686 0.000000 0.173E-06 -14.4449240510 0.000000 0.489E-07 -14.4445447916 0.000000 0.573E-07 -14.3917753940 0.000009 0.318E-04 -14.3648372915 0.000000 0.823E-07 -14.3645717402 0.000001 0.234E-05 -14.3638867820 0.000000 0.913E-06 -14.3619001390 0.000000 0.624E-05 -14.3569608393 0.000001 0.171E-04
7 -14.6379907772 0.000000 0.142E-07 -14.4450131239 0.000000 0.692E-07 -14.4449240660 0.000000 0.122E-07 -14.4445448007 0.000000 0.123E-07 -14.3917782454 0.000002 0.295E-05 -14.3648372992 0.000000 0.928E-07 -14.3645718156 0.000000 0.659E-06 -14.3638867960 0.000000 0.302E-06 -14.3619003456 0.000000 0.729E-06 -14.3569621151 0.000000 0.154E-05
8 -14.6379908320 0.000000 0.153E-08 -14.4450131478 0.000000 0.132E-07 -14.4449240698 0.000000 0.173E-08 -14.4445448046 0.000000 0.567E-08 -14.3917789263 0.000000 0.110E-05 -14.3648373006 0.000000 0.408E-08 -14.3645718484 0.000000 0.115E-06 -14.3638868013 0.000000 0.901E-07 -14.3619003594 0.000000 0.292E-07 -14.3569622298 0.000000 0.386E-06
9 -14.6379908366 0.000000 0.404E-10 -14.4450131506 0.000000 0.648E-09 -14.4449240702 0.000000 0.482E-10 -14.4445448051 0.000000 0.998E-10 -14.3917789896 0.000000 0.360E-07 -14.3648373007 0.000000 0.233E-09 -14.3645718524 0.000000 0.919E-08 -14.3638868018 0.000000 0.478E-09 -14.3619003604 0.000000 0.494E-09 -14.3569622348 0.000000 0.187E-07
10 -14.6379908367 0.000000 0.107E-11 -14.4450131507 0.000000 0.383E-11 -14.4449240702 0.000000 0.331E-12 -14.4445448051 0.000000 0.523E-12 -14.3917789918 0.000000 0.509E-10 -14.3648373007 0.000000 0.165E-11 -14.3645718526 0.000000 0.804E-10 -14.3638868018 0.000000 0.467E-11 -14.3619003605 0.000000 0.136E-09 -14.3569622350 0.000000 0.240E-09
11 -14.6379908367 0.000000 0.222E-13 -14.4450131507 0.000000 0.162E-12 -14.4449240702 -0.000000 0.941E-14 -14.4445448051 0.000000 0.204E-13 -14.3917789919 0.000000 0.127E-10 -14.3648373007 -0.000000 0.585E-12 -14.3645718526 0.000000 0.352E-11 -14.3638868018 -0.000000 0.626E-12 -14.3619003605 0.000000 0.814E-11 -14.3569622350 0.000000 0.592E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.575878 GB ] [ VIRT MEM : 5.406612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.588883 s ] [ CPU TIME: 377.982510 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.564350 GB ] [ VIRT MEM : 5.393913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.589661 s ] [ CPU TIME: 378.004261 s ] <<<<< ..
* Energy of state 1 -14.63799083672383
* S^2 of state 1 0.3186535035249284E-13
* Energy of state 2 -14.44501315068596
* S^2 of state 2 0.5115531025181982E-13
* Energy of state 3 -14.44492407016092
* S^2 of state 3 -0.7257554937672858E-14
* Energy of state 4 -14.44454480511510
* S^2 of state 4 0.3757952867050023E-13
* Energy of state 5 -14.39177899190286
* S^2 of state 5 0.1506056104780665E-11
* Energy of state 6 -14.36483730072302
* S^2 of state 6 -0.7471605367568976E-13
* Energy of state 7 -14.36457185259442
* S^2 of state 7 0.1148715699794699E-12
* Energy of state 8 -14.36388680183156
* S^2 of state 8 -0.1548644518596600E-12
* Energy of state 9 -14.36190036047106
* S^2 of state 9 0.3925616410729727E-13
* Energy of state 10 -14.35696223504438
* S^2 of state 10 0.2373527075074862E-12
* Saved determinants 1345
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.564735 GB ] [ VIRT MEM : 5.394238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.804772 s ] [ CPU TIME: 383.626134 s ] <<<<< ..
* Number of generators 1282
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.029596 3.346931 2.194779
1.856460 6.398408 4.900884 5.253377 3.159202
2.184299
.. >>>>> [ RES MEM : 2.564735 GB ] [ VIRT MEM : 5.394238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.812739 s ] [ CPU TIME: 383.841191 s ] <<<<< ..
* Number of selectors 1282
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.63799083672383
* PT2 Energy denominator -14.44501315068596
* PT2 Energy denominator -14.44492407016092
* PT2 Energy denominator -14.44454480511510
* PT2 Energy denominator -14.39177899190286
* PT2 Energy denominator -14.36483730072302
* PT2 Energy denominator -14.36457185259442
* PT2 Energy denominator -14.36388680183156
* PT2 Energy denominator -14.36190036047106
* PT2 Energy denominator -14.35696223504438
.. >>>>> [ RES MEM : 2.548977 GB ] [ VIRT MEM : 5.378109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.822546 s ] [ CPU TIME: 384.105973 s ] <<<<< ..
* Number of generators 242
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.548977 GB ] [ VIRT MEM : 5.378109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.822961 s ] [ CPU TIME: 384.117197 s ] <<<<< ..
* Number of selectors 242
* pt2_n_tasks_max 1
* Number of tasks 242
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3143404923379421E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
241 -14.653832 0.00 0.166907 0.00 0.003268 0.00 0.5583
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.561565 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.420995 s ] [ CPU TIME: 399.543188 s ] <<<<< ..
* Number of generators 819
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.561565 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.421253 s ] [ CPU TIME: 399.550150 s ] <<<<< ..
* Number of selectors 819
* pt2_n_tasks_max 1
* Number of tasks 819
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3199564713984727E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
815 -14.460710 0.00 0.142324 0.00 0.002771 0.00 0.6700
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.561932 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.120730 s ] [ CPU TIME: 415.872018 s ] <<<<< ..
* Number of generators 824
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.561932 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.120992 s ] [ CPU TIME: 415.878578 s ] <<<<< ..
* Number of selectors 824
* pt2_n_tasks_max 1
* Number of tasks 824
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3200051367282868E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
819 -14.458584 0.00 0.142430 0.00 0.002913 0.00 0.6868
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562508 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.835658 s ] [ CPU TIME: 432.377404 s ] <<<<< ..
* Number of generators 808
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562508 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.835920 s ] [ CPU TIME: 432.383924 s ] <<<<< ..
* Number of selectors 808
* pt2_n_tasks_max 1
* Number of tasks 808
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3198494076728821E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
805 -14.458811 0.00 0.143807 0.00 0.003195 0.00 0.5937
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562553 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.454344 s ] [ CPU TIME: 446.114813 s ] <<<<< ..
* Number of generators 277
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562553 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.454607 s ] [ CPU TIME: 446.121362 s ] <<<<< ..
* Number of selectors 277
* pt2_n_tasks_max 1
* Number of tasks 277
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3146811496466398E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
276 -14.402624 0.00 0.115006 0.00 0.003054 0.00 0.3996
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562561 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.883326 s ] [ CPU TIME: 457.434433 s ] <<<<< ..
* Number of generators 892
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562561 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.883593 s ] [ CPU TIME: 457.441962 s ] <<<<< ..
* Number of selectors 892
* pt2_n_tasks_max 1
* Number of tasks 892
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3206669852137566E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
882 -14.375883 0.00 0.128241 0.00 0.001314 0.00 0.6858
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562618 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.601738 s ] [ CPU TIME: 473.885502 s ] <<<<< ..
* Number of generators 877
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562618 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.602003 s ] [ CPU TIME: 473.892708 s ] <<<<< ..
* Number of selectors 877
* pt2_n_tasks_max 1
* Number of tasks 877
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3205209892243147E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
870 -14.375642 0.00 0.133168 0.00 0.001349 0.00 0.7294
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562622 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.360290 s ] [ CPU TIME: 491.379809 s ] <<<<< ..
* Number of generators 886
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562622 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.360550 s ] [ CPU TIME: 491.386304 s ] <<<<< ..
* Number of selectors 886
* pt2_n_tasks_max 1
* Number of tasks 886
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3206085868179798E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
877 -14.375835 0.00 0.144657 0.00 0.001509 0.00 0.8374
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.562706 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.226956 s ] [ CPU TIME: 512.141339 s ] <<<<< ..
* Number of generators 380
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.562706 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.227218 s ] [ CPU TIME: 512.147428 s ] <<<<< ..
* Number of selectors 380
* pt2_n_tasks_max 1
* Number of tasks 380
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3156836554408073E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
378 -14.393507 0.00 0.401995 0.00 0.007342 0.00 0.3226
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.578949 s ] [ CPU TIME: 520.417877 s ] <<<<< ..
* Number of generators 353
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.579208 s ] [ CPU TIME: 520.424583 s ] <<<<< ..
* Number of selectors 353
* pt2_n_tasks_max 1
* Number of tasks 353
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3154208626598120E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
351 -14.394768 0.00 0.511243 0.00 0.024203 0.00 0.4336
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.268478868221777E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -1.160789886493695E-003 8.165968946844353E-010
-9.285846336267819E-010 3.936191132209989E-010 5.469714912708229E-005
1.271020962134985E-004
0.000000000000000E+000 2.771380432137996E-003 -1.276366695311371E-005
-1.401884429178548E-005 0.000000000000000E+000 2.080543432429652E-004
7.701535059052888E-004 1.850369933193009E-004 0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000 -1.276366695311371E-005 2.912600023337509E-003
-1.714731079125366E-004 0.000000000000000E+000 -7.003668052021531E-004
2.931481529554619E-004 -3.997804806494675E-004 0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000 -1.401884429178548E-005 -1.714731079125366E-004
3.195365660101278E-003 0.000000000000000E+000 -3.654116940297351E-004
-1.331299679057173E-004 9.452418070874356E-004 0.000000000000000E+000
0.000000000000000E+000
-1.160789886493695E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 3.053631461171658E-003 -3.832424331781952E-010
6.487339762887288E-011 1.881803966539544E-011 -2.117315852003990E-004
-3.401351427700893E-006
8.165968946844353E-010 2.080543432429652E-004 -7.003668052021531E-004
-3.654116940297351E-004 -3.832424331781952E-010 1.314124247193700E-003
-1.046481884708677E-006 -1.594968944983839E-005 1.520426752287961E-009
-1.666468461200352E-008
-9.285846336267819E-010 7.701535059052888E-004 2.931481529554619E-004
-1.331299679057173E-004 6.487339762887288E-011 -1.046481884708677E-006
1.348654432464593E-003 -1.690389764781610E-005 2.000999512481086E-009
-2.078321755177685E-010
3.936191132209989E-010 1.850369933193009E-004 -3.997804806494675E-004
9.452418070874356E-004 1.881803966539544E-011 -1.594968944983839E-005
-1.690389764781610E-005 1.509181904471524E-003 1.150735231489175E-009
-1.212372349035417E-008
5.469714912708229E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -2.117315852003990E-004 1.520426752287961E-009
2.000999512481086E-009 1.150735231489175E-009 7.341839222621740E-003
-2.118916024071243E-003
1.271020962134985E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -3.401351427700893E-006 -1.666468461200352E-008
-2.078321755177685E-010 -1.212372349035417E-008 -2.118916024071243E-003
2.420289642728578E-002
-------
.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.046253 s ] [ CPU TIME: 532.034977 s ] <<<<< ..
* Number of generators 1282
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.029596 3.346931 2.194779
1.856460 6.398408 4.900884 5.253377 3.159202
2.184299
.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.052703 s ] [ CPU TIME: 532.209112 s ] <<<<< ..
* Number of selectors 1282
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.029596 3.346931 2.194779
1.856460 6.398408 4.900884 5.253377 3.159202
2.184299
* Correlation ratio 0.8048003084469555
Summary at N_det = 1345
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.63799084 -14.44501315 -14.44492407 -14.44454481 -14.39177899 -14.36483730 -14.36457185 -14.36388680 -14.36190036 -14.35696224
# Excit. (au) 0.00000000 0.19297769 0.19306677 0.19344603 0.24621184 0.27315354 0.27341898 0.27410403 0.27609048 0.28102860
# Excit. (eV) 0.00000000 5.25119236 5.25361636 5.26393669 6.69976817 7.43288921 7.44011243 7.45875361 7.51280746 7.64718075
# PT2 -0.01584145 0.00000000 -0.01569640 0.00000000 -0.01366012 0.00000000 -0.01426658 0.00000000 -0.01084488 0.00000000 -0.01104543 0.00000000 -0.01107065 0.00000000 -0.01194841 0.00000000 -0.03160701 0.00000000 -0.03780608 0.00000000
# rPT2 -0.01578984 0.00000000 -0.01565302 0.00000000 -0.01362045 0.00000000 -0.01422114 0.00000000 -0.01081187 0.00000000 -0.01103093 0.00000000 -0.01105574 0.00000000 -0.01193041 0.00000000 -0.03137665 0.00000000 -0.03691268 0.00000000
#
# E+PT2 -14.65383229 0.00000000 -14.46070955 0.00000000 -14.45858419 0.00000000 -14.45881139 0.00000000 -14.40262388 0.00000000 -14.37588273 0.00000000 -14.37564250 0.00000000 -14.37583522 0.00000000 -14.39350737 0.00000000 -14.39476831 0.00000000
# E+rPT2 -14.65378068 0.00000000 -14.46066617 0.00000000 -14.45854452 0.00000000 -14.45876595 0.00000000 -14.40259086 0.00000000 -14.37586823 0.00000000 -14.37562759 0.00000000 -14.37581721 0.00000000 -14.39327701 0.00000000 -14.39387492 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.19312273 0.00000000 0.19524810 0.00000000 0.19502090 0.00000000 0.25120841 0.00000000 0.27794956 0.00000000 0.27818979 0.00000000 0.27799707 0.00000000 0.26032491 0.00000000 0.25906397 0.00000000
# Excit. (eV) 0.00000000 0.00000000 5.25513926 0.00000000 5.31297342 0.00000000 5.30679093 0.00000000 6.83573166 0.00000000 7.56339571 0.00000000 7.56993259 0.00000000 7.56468854 0.00000000 7.08380441 0.00000000 7.04949250 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 1345
N_states = 10
N_sop = 524
* State 1
< S^2 > = 3.186535035249284E-014
E = -14.6379908367238
Variance = 0.166907371403348 +/- 0.000000000000000E+000
PT norm = 5.717061192799826E-002 +/- 0.000000000000000E+000
PT2 = -1.584144846189073E-002 +/- 0.000000000000000E+000
rPT2 = -1.578983970448401E-002 +/- 0.000000000000000E+000
E+PT2 = -14.6538322851857 +/- 0.000000000000000E+000
E+rPT2 = -14.6537806764283 +/- 0.000000000000000E+000
* State 2
< S^2 > = 5.115531025181982E-014
E = -14.4450131506860
Variance = 0.142323620390639 +/- 0.000000000000000E+000
PT norm = 5.264390213631581E-002 +/- 0.000000000000000E+000
PT2 = -1.569640265895187E-002 +/- 0.000000000000000E+000
rPT2 = -1.565302217957956E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4607095533449 +/- 0.000000000000000E+000
E+rPT2 = -14.4606661728655 +/- 0.000000000000000E+000
* State 3
< S^2 > = -7.257554937672858E-015
E = -14.4449240701609
Variance = 0.142430281556759 +/- 0.000000000000000E+000
PT norm = 5.396850955267811E-002 +/- 0.000000000000000E+000
PT2 = -1.366011767195793E-002 +/- 0.000000000000000E+000
rPT2 = -1.362044675841151E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4585841878329 +/- 0.000000000000000E+000
E+rPT2 = -14.4585445169193 +/- 0.000000000000000E+000
* State 4
< S^2 > = 3.757952867050023E-014
E = -14.4445448051151
Variance = 0.143807070737799 +/- 0.000000000000000E+000
PT norm = 5.652756548889469E-002 +/- 0.000000000000000E+000
PT2 = -1.426658481456791E-002 +/- 0.000000000000000E+000
rPT2 = -1.422114306237900E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4588113899297 +/- 0.000000000000000E+000
E+rPT2 = -14.4587659481775 +/- 0.000000000000000E+000
* State 5
< S^2 > = 1.506056104780665E-012
E = -14.3917789919029
Variance = 0.115005797333969 +/- 0.000000000000000E+000
PT norm = 5.525967300999580E-002 +/- 0.000000000000000E+000
PT2 = -1.084488404779396E-002 +/- 0.000000000000000E+000
rPT2 = -1.081186858572653E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4026238759507 +/- 0.000000000000000E+000
E+rPT2 = -14.4025908604886 +/- 0.000000000000000E+000
* State 6
< S^2 > = -7.471605367568976E-014
E = -14.3648373007230
Variance = 0.128240745825979 +/- 0.000000000000000E+000
PT norm = 3.625085167542551E-002 +/- 0.000000000000000E+000
PT2 = -1.104542511938437E-002 +/- 0.000000000000000E+000
rPT2 = -1.103092910797451E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3758827258424 +/- 0.000000000000000E+000
E+rPT2 = -14.3758682298310 +/- 0.000000000000000E+000
* State 7
< S^2 > = 1.148715699794699E-013
E = -14.3645718525944
Variance = 0.133168419362959 +/- 0.000000000000000E+000
PT norm = 3.672403072192094E-002 +/- 0.000000000000000E+000
PT2 = -1.107064726774357E-002 +/- 0.000000000000000E+000
rPT2 = -1.105573689917034E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3756424998622 +/- 0.000000000000000E+000
E+rPT2 = -14.3756275894936 +/- 0.000000000000000E+000
* State 8
< S^2 > = -1.548644518596600E-013
E = -14.3638868018316
Variance = 0.144657381677771 +/- 0.000000000000000E+000
PT norm = 3.884819049159850E-002 +/- 0.000000000000000E+000
PT2 = -1.194841319479862E-002 +/- 0.000000000000000E+000
rPT2 = -1.193040803887339E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3758352150264 +/- 0.000000000000000E+000
E+rPT2 = -14.3758172098704 +/- 0.000000000000000E+000
* State 9
< S^2 > = 3.925616410729727E-014
E = -14.3619003604711
Variance = 0.401995045674653 +/- 0.000000000000000E+000
PT norm = 8.568453315868471E-002 +/- 0.000000000000000E+000
PT2 = -3.160701364953945E-002 +/- 0.000000000000000E+000
rPT2 = -3.137665132020227E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3935073741206 +/- 0.000000000000000E+000
E+rPT2 = -14.3932770117913 +/- 0.000000000000000E+000
* State 10
< S^2 > = 2.373527075074862E-013
E = -14.3569622350444
Variance = 0.511243448839434 +/- 0.000000000000000E+000
PT norm = 0.155572801052388 +/- 0.000000000000000E+000
PT2 = -3.780607819293758E-002 +/- 0.000000000000000E+000
rPT2 = -3.691268431754689E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3947683132373 +/- 0.000000000000000E+000
E+rPT2 = -14.3938749193619 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.192977686037871 5.25119235769831
Delta E = 0.193066766562909 5.25361636319814
Delta E = 0.193446031608728 5.26393669479210
Delta E = 0.246211844820964 6.69976816721143
Delta E = 0.273153536000807 7.43288921209377
Delta E = 0.273418984129410 7.44011242640888
Delta E = 0.274104034892268 7.45875361443643
Delta E = 0.276090476252771 7.51280745820176
Delta E = 0.281028601679450 7.64718074785168
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193122731840811 5.25513925657326
Delta E = 0.195248097352841 5.31297342052888
Delta E = 0.195020895256050 5.30679093415535
Delta E = 0.251208409235060 6.83573166332724
Delta E = 0.277949559343313 7.56339570556765
Delta E = 0.278189785323558 7.56993258999967
Delta E = 0.277997070159361 7.56468854122790
Delta E = 0.260324911065121 7.08380441060623
Delta E = 0.259063971948403 7.04949249616067
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193114503562775 5.25491535363595
Delta E = 0.195236159508981 5.31264857512456
Delta E = 0.195014728250832 5.30662312133029
Delta E = 0.251189815939721 6.83522571379290
Delta E = 0.277912446597316 7.56238581591590
Delta E = 0.278153086934724 7.56893397558499
Delta E = 0.277963466557878 7.56377414029938
Delta E = 0.260503664637052 7.08866854495310
Delta E = 0.259905757066387 7.07239864489290
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6477180223550
Vee = 4.41435690809750
Vecp = 0.000000000000000E+000
T = 14.5953702775337
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0225001772571
Vee = 4.17910818927718
Vecp = 0.000000000000000E+000
T = 14.3983788372940
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0222363260844
Vee = 4.17907520012100
Vecp = 0.000000000000000E+000
T = 14.3982370558025
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0172068212011
Vee = 4.17685187173341
Vecp = 0.000000000000000E+000
T = 14.3958101443525
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3971812442270
Vee = 3.70839048607035
Vecp = 0.000000000000000E+000
T = 14.2970117662538
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3030079735637
Vee = 3.66208436826019
Vecp = 0.000000000000000E+000
T = 14.2760863045805
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3051347289522
Vee = 3.66393028396332
Vecp = 0.000000000000000E+000
T = 14.2766325923945
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.3213967779908
Vee = 3.67629057671546
Vecp = 0.000000000000000E+000
T = 14.2812193994438
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.7742659429185
Vee = 4.06189245500055
Vecp = 0.000000000000000E+000
T = 14.3504731274469
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.7752919479977
Vee = 4.08696971781888
Vecp = 0.000000000000000E+000
T = 14.3313599951344
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0001 -14.57337848
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0750 -14.45866094 0.11471753 3.12162427
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0707 -14.45725235 0.11612613 3.15995422
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0762 -14.45631510 0.11706337 3.18545785
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0517 -14.40051780 0.17286067 4.70378038
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0436 -14.37610030 0.19727818 5.36821477
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0516 -14.37356733 0.19981115 5.43714044
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0500 -14.37399773 0.19938074 5.42542853
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0060 -14.26777241 0.30560607 8.31596801
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0200 -14.20122430 0.37215417 10.12683481
=========== =================== =================== ===================
* Number of unique alpha determinants 408
* Number of unique beta determinants 408
.. >>>>> [ RES MEM : 2.560566 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.235753 s ] [ CPU TIME: 537.171838 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 2485
* Number of threads for diagonalization 28
* Memory(Gb) 0.4902117326855659E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6379908362 0.000000 0.164E-02 -14.4450130096 0.000000 0.775E-03 -14.4449240490 0.000000 0.825E-03 -14.4445447436 0.000000 0.109E-02 -14.3917789891 0.000000 0.196E-02 -14.3646765099 0.000011 0.474E-03 -14.3638368238 0.000011 0.603E-03 -14.3637037557 0.000054 0.500E-03 -14.3605267469 0.000132 0.511E-02 -14.3564272053 0.000042 0.186E-01
1 -14.6448775807 0.000001 0.820E-04 -14.4494459241 0.000003 0.996E-03 -14.4487851627 0.000001 0.190E-02 -14.3964633015 0.000001 0.300E-03 -14.3817304287 0.000321 0.228E-01 -14.3808857342 0.000053 0.553E-02 -14.3682651712 0.000049 0.514E-02 -14.3680147935 0.000011 0.143E-02 -14.3549040693 0.000692 0.625E-01 -14.3291288907 0.034745 0.984E+01
2 -14.6451023697 0.000000 0.532E-05 -14.4499538342 0.000004 0.642E-03 -14.4492557171 0.000006 0.668E-02 -14.3965598325 0.000000 0.242E-03 -14.3825737088 0.000067 0.101E-01 -14.3820842909 0.000040 0.220E-02 -14.3686737755 0.000005 0.991E-03 -14.3684128619 0.000009 0.264E-02 -14.3630686190 0.000269 0.306E-01 -14.3520678044 0.008235 0.845E+00
3 -14.6451173246 0.000000 0.244E-05 -14.4501574601 0.000008 0.510E-04 -14.4494408315 0.000020 0.746E-03 -14.3965670499 0.000000 0.211E-04 -14.3826739961 0.000014 0.458E-03 -14.3822830675 0.000007 0.662E-04 -14.3690334358 0.000024 0.311E-03 -14.3687584284 0.000014 0.918E-03 -14.3634744589 0.000058 0.643E-03 -14.3614094658 0.000609 0.164E-01
4 -14.6451231556 0.000000 0.119E-06 -14.4502485659 0.000002 0.891E-05 -14.4495667424 0.000003 0.367E-04 -14.3965691722 0.000000 0.551E-06 -14.3826958290 0.000004 0.358E-04 -14.3823060731 0.000002 0.158E-04 -14.3692450044 0.000006 0.564E-04 -14.3690013834 0.000005 0.198E-04 -14.3635389374 0.000013 0.181E-03 -14.3618455263 0.000047 0.427E-03
5 -14.6451236402 0.000000 0.109E-07 -14.4502707696 0.000001 0.259E-05 -14.4495981069 0.000001 0.165E-04 -14.3965694407 0.000000 0.181E-06 -14.3827021463 0.000002 0.849E-05 -14.3823136844 0.000001 0.210E-04 -14.3692937736 0.000006 0.935E-04 -14.3690461995 0.000002 0.507E-04 -14.3635531053 0.000005 0.116E-03 -14.3618805710 0.000005 0.750E-04
6 -14.6451236955 0.000000 0.595E-08 -14.4502742467 0.000000 0.113E-05 -14.4496050404 0.000000 0.268E-05 -14.3965697331 0.000000 0.142E-05 -14.3827048795 0.000001 0.270E-05 -14.3823168561 0.000000 0.132E-05 -14.3693115801 0.000003 0.564E-04 -14.3690645278 0.000001 0.261E-04 -14.3635596977 0.000002 0.338E-04 -14.3618879300 0.000002 0.135E-04
7 -14.6451237188 0.000000 0.711E-09 -14.4502746210 0.000000 0.203E-06 -14.4496057192 0.000000 0.118E-06 -14.3965701680 0.000000 0.212E-06 -14.3827054402 0.000000 0.654E-06 -14.3823176124 0.000000 0.213E-05 -14.3693142433 0.000001 0.106E-04 -14.3690684503 0.000000 0.534E-05 -14.3635618547 0.000000 0.115E-04 -14.3618906645 0.000001 0.259E-04
8 -14.6451237212 0.000000 0.406E-10 -14.4502746676 0.000000 0.634E-07 -14.4496057827 0.000000 0.865E-07 -14.3965702732 0.000000 0.111E-06 -14.3827054989 0.000000 0.171E-06 -14.3823176923 0.000000 0.413E-07 -14.3693146868 0.000000 0.182E-05 -14.3690688381 0.000000 0.134E-05 -14.3635621235 0.000000 0.945E-06 -14.3618911607 0.000000 0.611E-05
9 -14.6451237214 0.000000 0.423E-11 -14.4502746741 0.000000 0.353E-07 -14.4496057891 0.000000 0.166E-07 -14.3965702904 0.000000 0.102E-07 -14.3827055062 0.000000 0.116E-07 -14.3823176995 0.000000 0.105E-07 -14.3693147595 0.000000 0.168E-05 -14.3690688735 0.000000 0.595E-06 -14.3635621486 0.000000 0.224E-06 -14.3618912453 0.000000 0.456E-06
10 -14.6451237214 0.000000 0.535E-12 -14.4502746778 0.000000 0.332E-07 -14.4496057902 0.000000 0.144E-07 -14.3965702919 0.000000 0.157E-08 -14.3827055076 0.000000 0.301E-08 -14.3823177003 0.000000 0.367E-08 -14.3693147739 0.000000 0.165E-05 -14.3690688786 0.000000 0.547E-06 -14.3635621520 0.000000 0.574E-08 -14.3618912626 0.000000 0.459E-07
11 -14.6451237214 0.000000 0.923E-13 -14.4502746797 0.000000 0.311E-07 -14.4496057906 0.000000 0.139E-07 -14.3965702921 0.000000 0.626E-09 -14.3827055079 0.000000 0.688E-09 -14.3823177004 0.000000 0.131E-08 -14.3693147828 0.000000 0.162E-05 -14.3690688809 0.000000 0.499E-06 -14.3635621527 0.000000 0.952E-09 -14.3618912663 0.000000 0.598E-07
12 -14.6451237214 0.000000 0.181E-13 -14.4502746804 0.000000 0.280E-07 -14.4496057907 0.000000 0.134E-07 -14.3965702922 0.000000 0.999E-10 -14.3827055079 0.000000 0.415E-09 -14.3823177004 0.000000 0.126E-09 -14.3693147863 0.000000 0.149E-05 -14.3690688825 0.000000 0.445E-06 -14.3635621529 0.000000 0.171E-08 -14.3618912674 0.000000 0.165E-07
13 -14.6451237214 0.000000 0.116E-13 -14.4502746805 0.000000 0.280E-07 -14.4496057907 0.000000 0.134E-07 -14.3965702922 0.000000 0.108E-11 -14.3827055080 0.000000 0.357E-10 -14.3823177004 0.000000 0.706E-11 -14.3693147870 0.000000 0.149E-05 -14.3690688829 0.000000 0.442E-06 -14.3635621529 -0.000000 0.994E-11 -14.3618912676 0.000000 0.702E-09
14 -14.6451237214 0.000000 0.112E-13 -14.4502746805 0.000000 0.280E-07 -14.4496057907 0.000000 0.134E-07 -14.3965702922 0.000000 0.924E-14 -14.3827055080 0.000000 0.180E-12 -14.3823177004 -0.000000 0.362E-12 -14.3693147871 0.000000 0.149E-05 -14.3690688829 0.000000 0.443E-06 -14.3635621529 -0.000000 0.232E-11 -14.3618912677 0.000000 0.244E-10
1 -14.6451237214 0.000000 0.257E-14 -14.4502746895 0.000000 0.471E-03 -14.4496058151 0.000000 0.241E-02 -14.4093554919 0.002180 0.448E+00 -14.3965702922 0.000000 0.429E-14 -14.3827055080 -0.000000 0.233E-13 -14.3823177004 0.000000 0.964E-13 -14.3693147440 0.000000 0.908E-03 -14.3690688886 0.000000 0.146E-06 -14.3635621529 -0.000000 0.926E-12
2 -14.6451237214 0.000000 0.271E-14 -14.4502727495 0.000001 0.557E-03 -14.4496113387 0.000004 0.211E-02 -14.4476471735 0.000092 0.104E-01 -14.3965702922 0.000000 0.133E-13 -14.3827055080 -0.000000 0.346E-13 -14.3823177004 0.000000 0.139E-12 -14.3693147610 0.000000 0.121E-02 -14.3690689241 0.000000 0.120E-05 -14.3635621529 -0.000000 0.161E-12
3 -14.6451237214 0.000000 0.270E-14 -14.4502649086 0.000001 0.634E-03 -14.4496701957 0.000007 0.129E-02 -14.4489718255 0.000024 0.117E-02 -14.3965702922 0.000000 0.231E-14 -14.3827055080 -0.000000 0.327E-13 -14.3823177004 0.000000 0.132E-12 -14.3693147458 0.000000 0.121E-02 -14.3690690105 0.000000 0.583E-06 -14.3635621529 -0.000000 0.667E-13
4 -14.6451237214 0.000000 0.270E-14 -14.4502550531 0.000002 0.657E-03 -14.4497656603 0.000007 0.646E-03 -14.4492643902 0.000013 0.447E-03 -14.3965702922 0.000000 0.197E-14 -14.3827055080 -0.000000 0.322E-13 -14.3823177004 0.000000 0.131E-12 -14.3693146595 0.000000 0.121E-02 -14.3690694271 0.000000 0.275E-05 -14.3672366425 0.000468 0.150E-01
5 -14.6451237214 0.000000 0.270E-14 -14.4502487560 0.000001 0.664E-03 -14.4498272151 0.000004 0.451E-03 -14.4493485249 0.000006 0.498E-03 -14.3965702922 0.000000 0.184E-14 -14.3827055080 -0.000000 0.316E-13 -14.3823177004 0.000000 0.131E-12 -14.3693143322 0.000000 0.121E-02 -14.3690703299 0.000002 0.189E-03 -14.3686197847 0.000186 0.143E-01
6 -14.6451237214 0.000000 0.270E-14 -14.4502461637 0.000000 0.651E-03 -14.4498530131 0.000001 0.358E-03 -14.4493744602 0.000002 0.493E-03 -14.3965702922 0.000000 0.170E-14 -14.3827055080 -0.000000 0.316E-13 -14.3823177004 0.000000 0.131E-12 -14.3693136927 0.000000 0.121E-02 -14.3689001561 0.000033 0.654E-03 -14.3690350572 0.000003 0.603E-04
7 -14.6451237214 0.000000 0.270E-14 -14.4502455797 0.000000 0.650E-03 -14.4498589505 0.000000 0.345E-03 -14.4493798834 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693132773 0.000000 0.121E-02 -14.3689280910 0.000014 0.123E-03 -14.3690518804 0.000000 0.609E-05
8 -14.6451237214 0.000000 0.270E-14 -14.4502454693 0.000000 0.649E-03 -14.4498600580 0.000000 0.342E-03 -14.4493808720 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693130455 0.000000 0.121E-02 -14.3689409925 0.000006 0.243E-04 -14.3690547156 0.000000 0.219E-05
9 -14.6451237214 0.000000 0.270E-14 -14.4502454361 0.000000 0.649E-03 -14.4498603853 0.000000 0.341E-03 -14.4493811621 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129563 0.000000 0.121E-02 -14.3689450800 0.000001 0.120E-04 -14.3690554526 0.000000 0.177E-05
10 -14.6451237214 0.000000 0.270E-14 -14.4502454304 0.000000 0.649E-03 -14.4498604385 0.000000 0.341E-03 -14.4493812090 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129373 0.000000 0.121E-02 -14.3689458897 0.000000 0.124E-04 -14.3690555928 0.000000 0.176E-05
11 -14.6451237214 0.000000 0.270E-14 -14.4502454298 0.000000 0.649E-03 -14.4498604437 0.000000 0.341E-03 -14.4493812136 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129343 0.000000 0.121E-02 -14.3689460072 0.000000 0.618E-05 -14.3690556135 0.000000 0.160E-05
12 -14.6451237214 0.000000 0.270E-14 -14.4502454297 0.000000 0.649E-03 -14.4498604443 0.000000 0.341E-03 -14.4493812141 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129338 0.000000 0.121E-02 -14.3689460287 0.000000 0.595E-05 -14.3690556171 0.000000 0.160E-05
13 -14.6451237214 0.000000 0.270E-14 -14.4502454297 0.000000 0.649E-03 -14.4498604444 0.000000 0.341E-03 -14.4493812141 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129337 0.000000 0.121E-02 -14.3689460319 0.000000 0.592E-05 -14.3690556177 0.000000 0.160E-05
14 -14.6451237214 0.000000 0.270E-14 -14.4502454297 0.000000 0.649E-03 -14.4498604444 0.000000 0.341E-03 -14.4493812141 0.000000 0.504E-03 -14.3965702922 0.000000 0.165E-14 -14.3827055080 -0.000000 0.315E-13 -14.3823177004 0.000000 0.131E-12 -14.3693129337 0.000000 0.121E-02 -14.3689460321 0.000000 0.592E-05 -14.3690556177 0.000000 0.160E-05
1 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.580E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
2 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.383E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
3 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
4 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.385E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
5 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.385E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
6 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
7 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
8 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
9 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
10 -14.6451237214 0.000000 0.271E-14 -14.4502566515 0.000000 0.173E-03 -14.4497773575 0.000000 0.129E-02 -14.4494531282 0.000000 0.492E-03 -14.3965702922 0.000000 0.753E-15 -14.3827055080 -0.000000 0.578E-17 -14.3823177004 0.000000 0.384E-17 -14.3693136347 0.000000 0.792E-06 -14.3689812472 -0.000000 0.755E-03 -14.3690194230 -0.000000 0.145E-03
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3 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.165E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
4 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
5 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
6 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.165E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
7 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
8 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.381E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
9 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
10 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
11 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
12 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
13 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
14 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.612244 GB ] [ VIRT MEM : 5.438198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.601133 s ] [ CPU TIME: 771.320587 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.580215 GB ] [ VIRT MEM : 5.406464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.602977 s ] [ CPU TIME: 771.372284 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 80
* Number of determinants 2485
* Number of threads for diagonalization 28
* Memory(Gb) 0.1250373609364033
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6451237210 0.000000 0.364E-10 -14.4503536785 0.000000 0.133E-04 -14.4499999511 0.000000 0.350E-04 -14.4491580342 0.000001 0.478E-04 -14.3965702921 0.000000 0.110E-10 -14.3827055077 0.000000 0.134E-09 -14.3823177003 0.000000 0.111E-08 -14.3693132016 0.000000 0.869E-07 -14.3691255713 0.000006 0.479E-03 -14.3690600963 0.000001 0.759E-04
1 -14.6451237214 0.000000 0.847E-12 -14.4503561626 0.000000 0.315E-04 -14.4500064050 0.000001 0.790E-04 -14.4491667485 0.000001 0.105E-03 -14.3965702922 0.000000 0.935E-12 -14.3827055080 0.000000 0.895E-10 -14.3823177004 0.000000 0.105E-08 -14.3693132162 0.000000 0.985E-06 -14.3691863168 0.000011 0.276E-02 -14.3690646486 0.000000 0.102E-03
2 -14.6451237214 0.000000 0.285E-13 -14.4503566700 0.000000 0.912E-06 -14.4500076812 0.000000 0.233E-05 -14.4491684442 0.000000 0.313E-05 -14.3965702922 0.000000 0.470E-13 -14.3827055080 0.000000 0.743E-12 -14.3823177004 0.000000 0.499E-11 -14.3693132228 0.000000 0.580E-07 -14.3692040684 0.000001 0.101E-03 -14.3690652059 0.000000 0.278E-05
3 -14.6451237214 0.000000 0.423E-14 -14.4503568071 0.000000 0.520E-06 -14.4500080263 0.000000 0.133E-05 -14.4491689024 0.000000 0.179E-05 -14.3965702922 0.000000 0.714E-14 -14.3827055080 0.000000 0.228E-12 -14.3823177004 0.000000 0.929E-13 -14.3693132245 0.000000 0.254E-07 -14.3692077292 0.000000 0.348E-04 -14.3690653033 0.000000 0.905E-06
4 -14.6451237214 0.000000 0.552E-15 -14.4503568622 0.000000 0.345E-08 -14.4500081649 0.000000 0.861E-08 -14.4491690866 0.000000 0.115E-07 -14.3965702922 0.000000 0.196E-14 -14.3827055080 0.000000 0.178E-13 -14.3823177004 0.000000 0.185E-13 -14.3693132255 0.000000 0.356E-08 -14.3692097243 0.000000 0.724E-05 -14.3690653543 0.000000 0.183E-06
5 -14.6451237214 0.000000 0.414E-16 -14.4503568713 0.000000 0.770E-09 -14.4500081878 0.000000 0.190E-08 -14.4491691170 0.000000 0.254E-08 -14.3965702922 0.000000 0.186E-14 -14.3827055080 0.000000 0.174E-14 -14.3823177004 0.000000 0.195E-14 -14.3693132257 0.000000 0.624E-09 -14.3692100906 0.000000 0.134E-05 -14.3690653635 0.000000 0.340E-07
6 -14.6451237214 0.000000 0.207E-17 -14.4503568727 0.000000 0.241E-09 -14.4500081912 0.000000 0.607E-09 -14.4491691216 0.000000 0.817E-09 -14.3965702922 0.000000 0.331E-16 -14.3827055080 -0.000000 0.117E-14 -14.3823177004 0.000000 0.932E-15 -14.3693132257 0.000000 0.977E-11 -14.3692101395 0.000000 0.224E-07 -14.3690653647 0.000000 0.569E-09
7 -14.6451237214 0.000000 0.158E-18 -14.4503568729 0.000000 0.325E-11 -14.4500081917 0.000000 0.818E-11 -14.4491691223 0.000000 0.110E-10 -14.3965702922 -0.000000 0.115E-16 -14.3827055080 -0.000000 0.152E-15 -14.3823177004 0.000000 0.318E-15 -14.3693132257 0.000000 0.103E-11 -14.3692101466 0.000000 0.191E-08 -14.3690653649 0.000000 0.484E-10
8 -14.6451237214 0.000000 0.109E-19 -14.4503568729 0.000000 0.101E-12 -14.4500081917 0.000000 0.256E-12 -14.4491691223 0.000000 0.343E-12 -14.3965702922 -0.000000 0.544E-17 -14.3827055080 -0.000000 0.432E-18 -14.3823177004 0.000000 0.257E-17 -14.3693132257 0.000000 0.193E-12 -14.3692101474 0.000000 0.400E-09 -14.3690653649 0.000000 0.101E-10
9 -14.6451237214 0.000000 0.229E-21 -14.4503568729 0.000000 0.364E-14 -14.4500081917 -0.000000 0.911E-14 -14.4491691223 0.000000 0.122E-13 -14.3965702922 -0.000000 0.496E-17 -14.3827055080 -0.000000 0.382E-19 -14.3823177004 0.000000 0.508E-18 -14.3693132257 -0.000000 0.382E-14 -14.3692101474 0.000000 0.871E-11 -14.3690653649 -0.000000 0.222E-12
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.716164 GB ] [ VIRT MEM : 5.544411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.037650 s ] [ CPU TIME: 811.536677 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.038449 s ] [ CPU TIME: 811.559109 s ] <<<<< ..
* Energy of state 1 -14.64512372140577
* S^2 of state 1 0.9328328336566827E-18
* Energy of state 2 -14.45035687291043
* S^2 of state 2 0.1693860459917126E-13
* Energy of state 3 -14.45000819173705
* S^2 of state 3 -0.2340789784269629E-13
* Energy of state 4 -14.44916912228792
* S^2 of state 4 0.1653691276231642E-13
* Energy of state 5 -14.39657029217002
* S^2 of state 5 -0.4526106729191001E-17
* Energy of state 6 -14.38270550796328
* S^2 of state 6 -0.6027932255200331E-16
* Energy of state 7 -14.38231770044125
* S^2 of state 7 0.1335282806618565E-15
* Energy of state 8 -14.36931322568054
* S^2 of state 8 -0.1364749886377099E-14
* Energy of state 9 -14.36921014740604
* S^2 of state 9 0.5985063048032905E-12
* Energy of state 10 -14.36906536488274
* S^2 of state 10 -0.2011930739063948E-15
* Saved determinants 2485
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.293927 s ] [ CPU TIME: 818.136654 s ] <<<<< ..
* Number of generators 2416
* Number of comb teeth 16
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.238896 2.327665 2.057111
1.845677 2.028142 2.078106 5.238169 4.031653
5.569539
.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.313945 s ] [ CPU TIME: 818.677061 s ] <<<<< ..
* Number of selectors 2416
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.64512372140577
* PT2 Energy denominator -14.45035687291043
* PT2 Energy denominator -14.45000819173705
* PT2 Energy denominator -14.44916912228792
* PT2 Energy denominator -14.39657029217002
* PT2 Energy denominator -14.38270550796328
* PT2 Energy denominator -14.38231770044125
* PT2 Energy denominator -14.36931322568054
* PT2 Energy denominator -14.36921014740604
* PT2 Energy denominator -14.36906536488274
.. >>>>> [ RES MEM : 2.600952 GB ] [ VIRT MEM : 5.416435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.328690 s ] [ CPU TIME: 819.075165 s ] <<<<< ..
* Number of generators 632
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.600952 GB ] [ VIRT MEM : 5.416435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.329105 s ] [ CPU TIME: 819.086385 s ] <<<<< ..
* Number of selectors 632
* pt2_n_tasks_max 1
* Number of tasks 632
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3925602376461029E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
631 -14.652396 0.00 0.063460 0.00 0.001520 0.00 0.7436
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.594608 GB ] [ VIRT MEM : 5.409702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.124337 s ] [ CPU TIME: 839.946867 s ] <<<<< ..
* Number of generators 1484
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.594608 GB ] [ VIRT MEM : 5.409702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.142044 s ] [ CPU TIME: 840.419331 s ] <<<<< ..
* Number of selectors 1484
* pt2_n_tasks_max 1
* Number of tasks 1484
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4008545979857445E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1328 -14.458771 0.00 0.080998 0.00 0.001768 0.00 0.9584
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.602139 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.139283 s ] [ CPU TIME: 861.481069 s ] <<<<< ..
* Number of generators 1517
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.602139 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.163221 s ] [ CPU TIME: 862.066185 s ] <<<<< ..
* Number of selectors 1517
* pt2_n_tasks_max 1
* Number of tasks 1517
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4011757891625166E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1367 -14.458833 0.00 0.082614 0.00 0.002045 0.00 0.9221
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603401 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.161117 s ] [ CPU TIME: 884.104625 s ] <<<<< ..
* Number of generators 1481
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.603401 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.178433 s ] [ CPU TIME: 884.566368 s ] <<<<< ..
* Number of selectors 1481
* pt2_n_tasks_max 1
* Number of tasks 1481
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4008256968110800E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1324 -14.458829 0.00 0.092521 0.00 0.002114 0.00 0.9101
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603447 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.148452 s ] [ CPU TIME: 905.931442 s ] <<<<< ..
* Number of generators 711
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.603447 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.148878 s ] [ CPU TIME: 905.942140 s ] <<<<< ..
* Number of selectors 711
* pt2_n_tasks_max 1
* Number of tasks 711
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3933291498571635E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
710 -14.402650 0.00 0.060947 0.00 0.001298 0.00 0.6156
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603458 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.800327 s ] [ CPU TIME: 920.038332 s ] <<<<< ..
* Number of generators 749
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.603458 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.800591 s ] [ CPU TIME: 920.044909 s ] <<<<< ..
* Number of selectors 749
* pt2_n_tasks_max 1
* Number of tasks 749
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3936990063637495E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
747 -14.390227 0.00 0.066472 0.00 0.001920 0.00 0.5318
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.387465 s ] [ CPU TIME: 933.057059 s ] <<<<< ..
* Number of generators 752
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.387741 s ] [ CPU TIME: 933.063901 s ] <<<<< ..
* Number of selectors 752
* pt2_n_tasks_max 1
* Number of tasks 752
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3937282055616378E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
751 -14.390244 0.00 0.073445 0.00 0.001870 0.00 0.6079
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.024824 s ] [ CPU TIME: 947.698842 s ] <<<<< ..
* Number of generators 1605
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.048930 s ] [ CPU TIME: 948.301457 s ] <<<<< ..
* Number of selectors 1605
* pt2_n_tasks_max 1
* Number of tasks 1605
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4020322989672422E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1341 -14.376570 0.438E-06 0.083001 0.736E-05 0.000929 0.269E-07 1.0000
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603191 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.088124 s ] [ CPU TIME: 970.498644 s ] <<<<< ..
* Number of generators 1603
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.603191 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.105550 s ] [ CPU TIME: 970.963298 s ] <<<<< ..
* Number of selectors 1603
* pt2_n_tasks_max 1
* Number of tasks 1603
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4020128328353167E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1403 -14.376442 0.00 0.083455 0.00 0.000940 0.00 0.9897
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.122843 s ] [ CPU TIME: 993.228412 s ] <<<<< ..
* Number of generators 1598
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.140334 s ] [ CPU TIME: 993.642701 s ] <<<<< ..
* Number of selectors 1598
* pt2_n_tasks_max 1
* Number of tasks 1598
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.4019644655287266E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1318 -14.376407 0.00 0.086046 0.00 0.000988 0.00 0.9266
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.519803391425451E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -6.501422240830324E-004 -7.443715479341450E-005
-3.362367285811970E-005 -1.102843292903170E-010 6.387980481137155E-010
-1.978951193937782E-010
0.000000000000000E+000 1.768223111810394E-003 -5.512847755705546E-005
-2.139998521435233E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -9.938061600033802E-005 -6.030645507046405E-004
-9.835509936044360E-005
0.000000000000000E+000 -5.512847755705546E-005 2.045092810940141E-003
-9.063683009518923E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 3.082599739706248E-004 1.230838304533701E-004
-6.400989769268377E-004
0.000000000000000E+000 -2.139998521435233E-005 -9.063683009518923E-005
2.114435823269421E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 5.891809543546950E-004 -1.718608911667178E-004
3.747144345910812E-004
-6.501422240830324E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.298231686961543E-003 1.160307443238466E-004
6.201590197662797E-005 6.316904327673516E-010 -1.082288396994395E-009
3.225567947354779E-010
-7.443715479341450E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.160307443238466E-004 1.920490234801074E-003
1.454185228276780E-004 2.816562978220844E-010 8.138588698877642E-010
4.072808922543830E-010
-3.362367285811970E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 6.201590197662797E-005 1.454185228276780E-004
1.869988568388189E-003 -1.475597270954387E-009 -4.657201067118160E-010
4.604340568926392E-010
-1.102843292903170E-010 -9.938061600033802E-005 3.082599739706248E-004
5.891809543546950E-004 6.316904327673516E-010 2.816562978220844E-010
-1.475597270954387E-009 9.292023100574620E-004 -4.948920899930445E-006
1.144342697427397E-005
6.387980481137155E-010 -6.030645507046405E-004 1.230838304533701E-004
-1.718608911667178E-004 -1.082288396994395E-009 8.138588698877642E-010
-4.657201067118160E-010 -4.948920899930445E-006 9.402842364937210E-004
-3.320250850049881E-005
-1.978951193937782E-010 -9.835509936044360E-005 -6.400989769268377E-004
3.747144345910812E-004 3.225567947354779E-010 4.072808922543830E-010
4.604340568926392E-010 1.144342697427397E-005 -3.320250850049881E-005
9.878634623801301E-004
-------
.. >>>>> [ RES MEM : 2.602272 GB ] [ VIRT MEM : 5.413212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.097009 s ] [ CPU TIME: 1013.769578 s ] <<<<< ..
* Number of generators 2416
* Number of comb teeth 16
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.238896 2.327665 2.057111
1.845677 2.028142 2.078106 5.238169 4.031653
5.569539
.. >>>>> [ RES MEM : 2.597584 GB ] [ VIRT MEM : 5.408524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.113818 s ] [ CPU TIME: 1014.167977 s ] <<<<< ..
* Number of selectors 2416
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000 2.238896 2.327665 2.057111
1.845677 2.028142 2.078106 5.238169 4.031653
5.569539
* Correlation ratio 0.9086530277100284
Summary at N_det = 2485
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.64512372 -14.45035687 -14.45000819 -14.44916912 -14.39657029 -14.38270551 -14.38231770 -14.36931323 -14.36921015 -14.36906536
# Excit. (au) 0.00000000 0.19476685 0.19511553 0.19595460 0.24855343 0.26241821 0.26280602 0.27581050 0.27591357 0.27605836
# Excit. (eV) 0.00000000 5.29987797 5.30936607 5.33219832 6.76348595 7.14076609 7.15131888 7.50518880 7.50799370 7.51193344
# PT2 -0.00727270 0.00000000 -0.00841435 0.00000000 -0.00882506 0.00000000 -0.00965959 0.00000000 -0.00607957 0.00000000 -0.00752116 0.00000000 -0.00792617 0.00000000 -0.00725725 0.00000043 -0.00723165 0.00000000 -0.00734184 0.00000000
# rPT2 -0.00726167 0.00000000 -0.00839950 0.00000000 -0.00880704 0.00000000 -0.00963921 0.00000000 -0.00607169 0.00000000 -0.00750674 0.00000000 -0.00791137 0.00000000 -0.00725052 0.00000043 -0.00722486 0.00000000 -0.00733460 0.00000000
#
# E+PT2 -14.65239642 0.00000000 -14.45877122 0.00000000 -14.45883325 0.00000000 -14.45882872 0.00000000 -14.40264986 0.00000000 -14.39022667 0.00000000 -14.39024387 0.00000000 -14.37657048 0.00000043 -14.37644180 0.00000000 -14.37640721 0.00000000
# E+rPT2 -14.65238539 0.00000000 -14.45875637 0.00000000 -14.45881524 0.00000000 -14.45880834 0.00000000 -14.40264198 0.00000000 -14.39021225 0.00000000 -14.39022907 0.00000000 -14.37656374 0.00000043 -14.37643501 0.00000000 -14.37639996 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.19362520 0.00000000 0.19356318 0.00000000 0.19356771 0.00000000 0.24974656 0.00000000 0.26216976 0.00000000 0.26215256 0.00000000 0.27582594 0.00000043 0.27595462 0.00000000 0.27598921 0.00000000
# Excit. (eV) 0.00000000 0.00000000 5.26881210 0.00000000 5.26712434 0.00000000 5.26724763 0.00000000 6.79595268 0.00000000 7.13400525 0.00000000 7.13353717 0.00000000 7.50560915 0.00001161 7.50911069 0.00000000 7.51005199 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 2485
N_states = 10
N_sop = 890
* State 1
< S^2 > = 9.328328336566827E-019
E = -14.6451237214058
Variance = 6.345996848273396E-002 +/- 0.000000000000000E+000
PT norm = 3.898465584592804E-002 +/- 0.000000000000000E+000
PT2 = -7.272701324474329E-003 +/- 0.000000000000000E+000
rPT2 = -7.261665021347489E-003 +/- 0.000000000000000E+000
E+PT2 = -14.6523964227302 +/- 0.000000000000000E+000
E+rPT2 = -14.6523853864271 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.693860459917126E-014
E = -14.4503568729104
Variance = 8.099767675370709E-002 +/- 0.000000000000000E+000
PT norm = 4.205024508621077E-002 +/- 0.000000000000000E+000
PT2 = -8.414350618576025E-003 +/- 0.000000000000000E+000
rPT2 = -8.399498431322146E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4587712235290 +/- 0.000000000000000E+000
E+rPT2 = -14.4587563713418 +/- 0.000000000000000E+000
* State 3
< S^2 > = -2.340789784269629E-014
E = -14.4500081917371
Variance = 8.261408380627780E-002 +/- 0.000000000000000E+000
PT norm = 4.522270238431291E-002 +/- 0.000000000000000E+000
PT2 = -8.825055531791949E-003 +/- 0.000000000000000E+000
rPT2 = -8.807044308790410E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4588332472688 +/- 0.000000000000000E+000
E+rPT2 = -14.4588152360458 +/- 0.000000000000000E+000
* State 4
< S^2 > = 1.653691276231642E-014
E = -14.4491691222879
Variance = 9.252137090833165E-002 +/- 0.000000000000000E+000
PT norm = 4.598299493583928E-002 +/- 0.000000000000000E+000
PT2 = -9.659594378914428E-003 +/- 0.000000000000000E+000
rPT2 = -9.639212881888843E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4588287166668 +/- 0.000000000000000E+000
E+rPT2 = -14.4588083351698 +/- 0.000000000000000E+000
* State 5
< S^2 > = -4.526106729191001E-018
E = -14.3965702921700
Variance = 6.094713839801139E-002 +/- 0.000000000000000E+000
PT norm = 3.603098232024132E-002 +/- 0.000000000000000E+000
PT2 = -6.079571507371803E-003 +/- 0.000000000000000E+000
rPT2 = -6.071689048255979E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4026498636774 +/- 0.000000000000000E+000
E+rPT2 = -14.4026419812183 +/- 0.000000000000000E+000
* State 6
< S^2 > = -6.027932255200331E-017
E = -14.3827055079633
Variance = 6.647166489604031E-002 +/- 0.000000000000000E+000
PT norm = 4.382339825710774E-002 +/- 0.000000000000000E+000
PT2 = -7.521157485794107E-003 +/- 0.000000000000000E+000
rPT2 = -7.506740863271012E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3902266654491 +/- 0.000000000000000E+000
E+rPT2 = -14.3902122488266 +/- 0.000000000000000E+000
* State 7
< S^2 > = 1.335282806618565E-016
E = -14.3823177004413
Variance = 7.344451339766839E-002 +/- 0.000000000000000E+000
PT norm = 4.324336444344021E-002 +/- 0.000000000000000E+000
PT2 = -7.926166862949190E-003 +/- 0.000000000000000E+000
rPT2 = -7.911372686465242E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3902438673042 +/- 0.000000000000000E+000
E+rPT2 = -14.3902290731277 +/- 0.000000000000000E+000
* State 8
< S^2 > = -1.364749886377099E-015
E = -14.3693132256805
Variance = 8.300054497607723E-002 +/- 7.155832218580890E-006
PT norm = 3.048281991642935E-002 +/- 4.318454924544331E-007
PT2 = -7.257253589211438E-003 +/- 4.266975343689420E-007
rPT2 = -7.250516392630296E-003 +/- 4.263014141101700E-007
E+PT2 = -14.3765704792698 +/- 4.266975343689420E-007
E+rPT2 = -14.3765637420732 +/- 4.263014141101700E-007
* State 9
< S^2 > = 5.985063048032905E-013
E = -14.3692101474060
Variance = 8.345495726022044E-002 +/- 0.000000000000000E+000
PT norm = 3.066405446925962E-002 +/- 0.000000000000000E+000
PT2 = -7.231652892959533E-003 +/- 0.000000000000000E+000
rPT2 = -7.224859471487611E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3764418002990 +/- 0.000000000000000E+000
E+rPT2 = -14.3764350068775 +/- 0.000000000000000E+000
* State 10
< S^2 > = -2.011930739063948E-016
E = -14.3690653648827
Variance = 8.604598051975372E-002 +/- 0.000000000000000E+000
PT norm = 3.143029529578318E-002 +/- 0.000000000000000E+000
PT2 = -7.341843022404922E-003 +/- 0.000000000000000E+000
rPT2 = -7.334597441581118E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3764072079051 +/- 0.000000000000000E+000
E+rPT2 = -14.3763999623243 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.194766848495338 5.29987796698417
Delta E = 0.195115529668714 5.30936606869427
Delta E = 0.195954599117844 5.33219832028415
Delta E = 0.248553429235743 6.76348594949109
Delta E = 0.262418213442487 7.14076609188694
Delta E = 0.262806020964513 7.15131887618927
Delta E = 0.275810495725224 7.50518879701486
Delta E = 0.275913573999730 7.50799370082755
Delta E = 0.276058356523025 7.51193343549566
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193625199201236 5.26881209521710
Delta E = 0.193563175461396 5.26712434263115
Delta E = 0.193567706063404 5.26724762663940
Delta E = 0.249746559052846 6.79595267818884
Delta E = 0.262169757281167 7.13400525273329
Delta E = 0.262152555426038 7.13353716623041
Delta E = 0.275825943460487 7.50560915146631
Delta E = 0.275954622431245 7.50911068597901
Delta E = 0.275989214825095 7.51005199332882
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193629015085363 5.26891593075363
Delta E = 0.193570150381271 5.26731413994241
Delta E = 0.193577051257303 5.26750192241728
Delta E = 0.249743405208835 6.79586685768852
Delta E = 0.262173137600564 7.13409723594517
Delta E = 0.262156313299396 7.13363942321287
Delta E = 0.275821644353942 7.50549216677291
Delta E = 0.275950379549591 7.50899523124340
Delta E = 0.275985424102792 7.50994884248068
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6571839707556
Vee = 4.40612959694254
Vecp = 0.000000000000000E+000
T = 14.6059306524073
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0395180404897
Vee = 4.18121334205694
Vecp = 0.000000000000000E+000
T = 14.4079478255223
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0353280086826
Vee = 4.17958479828220
Vecp = 0.000000000000000E+000
T = 14.4057350186634
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0333503697863
Vee = 4.18052542097126
Vecp = 0.000000000000000E+000
T = 14.4036558265272
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.4626372323466
Vee = 3.72149556489611
Vecp = 0.000000000000000E+000
T = 14.3445713752804
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8007853792142
Vee = 4.07382623167130
Vecp = 0.000000000000000E+000
T = 14.3442536395796
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.7962620744366
Vee = 4.07502288364276
Vecp = 0.000000000000000E+000
T = 14.3389214903525
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.3712826038702
Vee = 3.69254693272614
Vecp = 0.000000000000000E+000
T = 14.3094224454635
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.3700056523201
Vee = 3.69236707782421
Vecp = 0.000000000000000E+000
T = 14.3084284270898
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.3645380904007
Vee = 3.69226079658066
Vecp = 0.000000000000000E+000
T = 14.3032119289373
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0158 -14.65119731
-0.0001 -14.58857083
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0157 -14.45654484 0.19465247 5.29676548
-0.0750 -14.45803562 0.13053521 3.55204531
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0136 -14.45931057 0.19188674 5.22150621
-0.0707 -14.45770657 0.13086426 3.56099923
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0142 -14.45889751 0.19229980 5.23274621
-0.0762 -14.45683053 0.13174030 3.58483742
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0108 -14.40270746 0.24848985 6.76175581
-0.0517 -14.40113043 0.18744039 5.10051486
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0110 -14.42076590 0.23043141 6.27036036
-0.0436 -14.38578829 0.20278253 5.51799598
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0111 -14.42696711 0.22423020 6.10161680
-0.0516 -14.38332872 0.20524211 5.58492440
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0119 -14.37772034 0.27347697 7.44169034
-0.0500 -14.37496862 0.21360221 5.81241446
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0314 -14.37139683 0.27980048 7.61376196
-0.0060 -14.31643346 0.27213737 7.40523792
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0369 -14.37206663 0.27913068 7.59553572
-0.0200 -14.34068755 0.24788328 6.74525025
=========== =================== =================== ===================
* Number of unique alpha determinants 489
* Number of unique beta determinants 489
.. >>>>> [ RES MEM : 2.601765 GB ] [ VIRT MEM : 5.412434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.293819 s ] [ CPU TIME: 1018.950531 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 4651
* Number of threads for diagonalization 28
* Memory(Gb) 0.7945377379655838E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6450449910 0.000005 0.824E-03 -14.4503504956 0.000001 0.842E-03 -14.4498624501 0.000020 0.117E-02 -14.4491517994 0.000002 0.114E-02 -14.3965700376 0.000000 0.901E-03 -14.3816235004 0.000078 0.809E-03 -14.3814443793 0.000089 0.104E-02 -14.3687392342 0.000030 0.453E-03 -14.3683000877 0.000076 0.554E-03 -14.3676888060 0.000133 0.619E-03
1 -14.6475800736 0.000003 0.110E-03 -14.4534606475 0.000003 0.634E-03 -14.4531582136 0.000001 0.520E-04 -14.4530755717 0.000002 0.110E-02 -14.3986938277 0.000002 0.140E-02 -14.3849050104 0.000005 0.295E-03 -14.3842664187 0.000007 0.414E-03 -14.3720567201 0.000010 0.774E-03 -14.3720025632 0.000008 0.157E-02 -14.3718092385 0.000002 0.684E-03
2 -14.6476944349 0.000000 0.637E-05 -14.4535181583 0.000003 0.100E-02 -14.4532206974 0.000001 0.615E-04 -14.4531247487 0.000006 0.224E-02 -14.3990461693 0.000006 0.355E-02 -14.3850660697 0.000004 0.976E-03 -14.3844211677 0.000004 0.158E-02 -14.3723206521 0.000014 0.815E-03 -14.3722443366 0.000017 0.203E-02 -14.3720294193 0.000009 0.131E-02
3 -14.6477264660 0.000000 0.647E-06 -14.4535387639 0.000001 0.615E-04 -14.4532369741 0.000001 0.298E-05 -14.4531501051 0.000001 0.382E-04 -14.3992435232 0.000002 0.516E-03 -14.3850968808 0.000000 0.127E-03 -14.3844630678 0.000001 0.311E-03 -14.3724933145 0.000012 0.233E-03 -14.3724034482 0.000008 0.351E-03 -14.3722065985 0.000006 0.345E-03
4 -14.6477300078 0.000000 0.227E-06 -14.4535495008 0.000000 0.290E-05 -14.4532438358 0.000000 0.769E-06 -14.4531617016 0.000000 0.244E-05 -14.3992988187 0.000001 0.518E-04 -14.3851056819 0.000000 0.735E-05 -14.3844752703 0.000000 0.187E-04 -14.3725810814 0.000005 0.103E-03 -14.3725031277 0.000004 0.477E-04 -14.3722839509 0.000004 0.735E-04
5 -14.6477309835 0.000000 0.147E-06 -14.4535523358 0.000000 0.420E-06 -14.4532453321 0.000000 0.232E-06 -14.4531652998 0.000000 0.423E-06 -14.3993230516 0.000001 0.906E-05 -14.3851078548 0.000000 0.199E-06 -14.3844778493 0.000000 0.328E-06 -14.3725983653 0.000001 0.136E-04 -14.3725305347 0.000001 0.320E-05 -14.3723003863 0.000001 0.774E-05
6 -14.6477316282 0.000000 0.356E-07 -14.4535529390 0.000000 0.232E-06 -14.4532457848 0.000000 0.581E-07 -14.4531659962 0.000000 0.783E-07 -14.3993386597 0.000000 0.155E-05 -14.3851081179 0.000000 0.382E-07 -14.3844781462 0.000000 0.386E-07 -14.3726031666 0.000001 0.763E-05 -14.3725363246 0.000001 0.354E-05 -14.3723042633 0.000001 0.162E-04
7 -14.6477318057 0.000000 0.103E-07 -14.4535530566 0.000000 0.164E-07 -14.4532459117 0.000000 0.140E-07 -14.4531661313 0.000000 0.336E-07 -14.3993407960 0.000000 0.420E-06 -14.3851081433 0.000000 0.827E-08 -14.3844782031 0.000000 0.800E-07 -14.3726055564 0.000001 0.114E-05 -14.3725394457 0.000001 0.469E-05 -14.3723060294 0.000000 0.171E-05
8 -14.6477318556 0.000000 0.314E-08 -14.4535530882 0.000000 0.605E-08 -14.4532459559 0.000000 0.491E-08 -14.4531661730 0.000000 0.539E-08 -14.3993411531 0.000000 0.572E-07 -14.3851081497 0.000000 0.442E-08 -14.3844782244 0.000000 0.192E-07 -14.3726067516 0.000000 0.166E-05 -14.3725408777 0.000000 0.868E-06 -14.3723066993 0.000000 0.362E-06
9 -14.6477318706 0.000000 0.712E-09 -14.4535530924 0.000000 0.171E-08 -14.4532459641 0.000000 0.204E-08 -14.4531661816 0.000000 0.112E-08 -14.3993413368 0.000000 0.117E-06 -14.3851081524 0.000000 0.295E-08 -14.3844782390 0.000000 0.226E-07 -14.3726069552 0.000000 0.295E-06 -14.3725411334 0.000000 0.750E-07 -14.3723068138 0.000000 0.243E-06
10 -14.6477318735 0.000000 0.745E-10 -14.4535530930 0.000000 0.808E-10 -14.4532459651 0.000000 0.458E-09 -14.4531661826 0.000000 0.137E-09 -14.3993414056 0.000000 0.199E-07 -14.3851081533 0.000000 0.201E-09 -14.3844782444 0.000000 0.466E-08 -14.3726069791 0.000000 0.210E-06 -14.3725411652 0.000000 0.141E-06 -14.3723068276 0.000000 0.805E-07
11 -14.6477318738 0.000000 0.553E-11 -14.4535530931 0.000000 0.133E-09 -14.4532459652 0.000000 0.916E-10 -14.4531661827 0.000000 0.686E-10 -14.3993414135 0.000000 0.302E-08 -14.3851081534 0.000000 0.200E-10 -14.3844782450 0.000000 0.895E-09 -14.3726069830 0.000000 0.719E-07 -14.3725411693 0.000000 0.320E-07 -14.3723068295 0.000000 0.101E-07
12 -14.6477318738 0.000000 0.487E-12 -14.4535530931 0.000000 0.175E-10 -14.4532459653 0.000000 0.677E-11 -14.4531661828 0.000000 0.691E-11 -14.3993414141 0.000000 0.253E-09 -14.3851081534 0.000000 0.312E-10 -14.3844782450 0.000000 0.789E-10 -14.3726069839 0.000000 0.424E-08 -14.3725411702 0.000000 0.106E-07 -14.3723068300 0.000000 0.158E-08
13 -14.6477318738 0.000000 0.528E-13 -14.4535530932 0.000000 0.250E-11 -14.4532459653 0.000000 0.364E-12 -14.4531661828 0.000000 0.108E-11 -14.3993414142 0.000000 0.376E-10 -14.3851081534 0.000000 0.371E-11 -14.3844782450 0.000000 0.121E-10 -14.3726069841 0.000000 0.497E-09 -14.3725411704 0.000000 0.719E-09 -14.3723068300 0.000000 0.771E-09
14 -14.6477318738 0.000000 0.558E-14 -14.4535530932 0.000000 0.425E-12 -14.4532459653 0.000000 0.100E-12 -14.4531661828 0.000000 0.258E-12 -14.3993414142 0.000000 0.579E-11 -14.3851081534 0.000000 0.108E-12 -14.3844782450 0.000000 0.244E-11 -14.3726069842 0.000000 0.899E-10 -14.3725411704 0.000000 0.722E-10 -14.3723068301 0.000000 0.892E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.690243 GB ] [ VIRT MEM : 5.554451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.466267 s ] [ CPU TIME: 1079.732526 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.654137 GB ] [ VIRT MEM : 5.517879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.467268 s ] [ CPU TIME: 1079.760596 s ] <<<<< ..
* Energy of state 1 -14.64773187383076
* S^2 of state 1 0.4657008714877580E-14
* Energy of state 2 -14.45355309315832
* S^2 of state 2 0.1585178387047408E-11
* Energy of state 3 -14.45324596526442
* S^2 of state 3 0.2798678796248217E-12
* Energy of state 4 -14.45316618277762
* S^2 of state 4 0.7044356228118171E-12
* Energy of state 5 -14.39934141423275
* S^2 of state 5 0.3257800741991456E-11
* Energy of state 6 -14.38510815341764
* S^2 of state 6 0.1754965745125899E-11
* Energy of state 7 -14.38447824504497
* S^2 of state 7 0.1389569265769567E-11
* Energy of state 8 -14.37260698417161
* S^2 of state 8 0.9336469385148986E-11
* Energy of state 9 -14.37254117042455
* S^2 of state 9 0.3390142236722177E-10
* Energy of state 10 -14.37230683005884
* S^2 of state 10 0.7925094038716724E-11
* Saved determinants 4651
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.630764 GB ] [ VIRT MEM : 5.495110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.735925 s ] [ CPU TIME: 1086.348031 s ] <<<<< ..
* Number of generators 4545
* Number of comb teeth 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.110026 2.239592 3.467096
1.855415 1.970472 2.148219 5.188319 5.303557
3.847525
.. >>>>> [ RES MEM : 2.630764 GB ] [ VIRT MEM : 5.495110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.755506 s ] [ CPU TIME: 1086.891100 s ] <<<<< ..
* Number of selectors 4545
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.64773187383076
* PT2 Energy denominator -14.45355309315832
* PT2 Energy denominator -14.45324596526442
* PT2 Energy denominator -14.45316618277762
* PT2 Energy denominator -14.39934141423275
* PT2 Energy denominator -14.38510815341764
* PT2 Energy denominator -14.38447824504497
* PT2 Energy denominator -14.37260698417161
* PT2 Energy denominator -14.37254117042455
* PT2 Energy denominator -14.37230683005884
.. >>>>> [ RES MEM : 2.639141 GB ] [ VIRT MEM : 5.503319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.769245 s ] [ CPU TIME: 1087.275430 s ] <<<<< ..
* Number of generators 1038
* Number of comb teeth 4
.. >>>>> [ RES MEM : 2.639141 GB ] [ VIRT MEM : 5.503319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.787046 s ] [ CPU TIME: 1087.767969 s ] <<<<< ..
* Number of selectors 1038
* pt2_n_tasks_max 1
* Number of tasks 1038
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5379143454134464E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
962 -14.652064 0.00 0.039806 0.00 0.000689 0.00 0.8566
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.704182 GB ] [ VIRT MEM : 5.576305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.695583 s ] [ CPU TIME: 1108.592646 s ] <<<<< ..
* Number of generators 2893
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.704182 GB ] [ VIRT MEM : 5.576305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.713914 s ] [ CPU TIME: 1109.104927 s ] <<<<< ..
* Number of selectors 2893
* pt2_n_tasks_max 1
* Number of tasks 2893
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5559706728905439E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
534 -14.458155 0.287E-06 0.043337 0.480E-05 0.000822 0.174E-07 1.0212
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.708237 GB ] [ VIRT MEM : 5.574146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.878123 s ] [ CPU TIME: 1138.954453 s ] <<<<< ..
* Number of generators 2986
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.708237 GB ] [ VIRT MEM : 5.574146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.906337 s ] [ CPU TIME: 1139.744342 s ] <<<<< ..
* Number of selectors 2986
* pt2_n_tasks_max 1
* Number of tasks 2986
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5568755500018596E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
504 -14.458223 0.666E-06 0.046623 0.112E-04 0.000897 0.403E-07 1.0268
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.709244 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.016786 s ] [ CPU TIME: 1167.461166 s ] <<<<< ..
* Number of generators 3001
* Number of comb teeth 10
.. >>>>> [ RES MEM : 2.709244 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.034666 s ] [ CPU TIME: 1167.920511 s ] <<<<< ..
* Number of selectors 3001
* pt2_n_tasks_max 1
* Number of tasks 3001
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5570221420377493E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
516 -14.458161 0.331E-06 0.051205 0.551E-05 0.000798 0.201E-07 1.0131
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.709496 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.151678 s ] [ CPU TIME: 1196.087080 s ] <<<<< ..
* Number of generators 1109
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.709496 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.175987 s ] [ CPU TIME: 1196.733458 s ] <<<<< ..
* Number of selectors 1109
* pt2_n_tasks_max 1
* Number of tasks 1109
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5386050950735807E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1065 -14.402776 0.00 0.038712 0.00 0.000395 0.00 0.8296
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.709690 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.041381 s ] [ CPU TIME: 1216.817902 s ] <<<<< ..
* Number of generators 1136
* Number of comb teeth 5
.. >>>>> [ RES MEM : 2.709690 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.059401 s ] [ CPU TIME: 1217.293367 s ] <<<<< ..
* Number of selectors 1136
* pt2_n_tasks_max 1
* Number of tasks 1136
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5388684839010238E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
956 -14.390423 0.00 0.047242 0.00 0.001279 0.00 0.8509
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.944189 s ] [ CPU TIME: 1238.892574 s ] <<<<< ..
* Number of generators 1245
* Number of comb teeth 5
.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.962186 s ] [ CPU TIME: 1239.372690 s ] <<<<< ..
* Number of selectors 1245
* pt2_n_tasks_max 1
* Number of tasks 1245
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5399293880909681E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1080 -14.390416 0.00 0.055184 0.00 0.001190 0.00 0.8205
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.815410 s ] [ CPU TIME: 1259.837488 s ] <<<<< ..
* Number of generators 3220
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.833490 s ] [ CPU TIME: 1260.265879 s ] <<<<< ..
* Number of selectors 3220
* pt2_n_tasks_max 1
* Number of tasks 3220
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5591533854603768E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376798 0.285E-04 0.047683 0.389E-03 0.000496 0.205E-05 1.0250
2806 -14.376828 0.00 0.048192 0.00 0.000497 0.00 1.7881
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.666902 s ] [ CPU TIME: 1299.195554 s ] <<<<< ..
* Number of generators 3198
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.685165 s ] [ CPU TIME: 1299.595389 s ] <<<<< ..
* Number of selectors 3198
* pt2_n_tasks_max 1
* Number of tasks 3198
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5589392580091954E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
318 -14.376757 0.294E-06 0.049332 0.493E-05 0.000487 0.180E-07 1.0000
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.747238 s ] [ CPU TIME: 1326.764993 s ] <<<<< ..
* Number of generators 3185
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.765584 s ] [ CPU TIME: 1327.217939 s ] <<<<< ..
* Number of selectors 3185
* pt2_n_tasks_max 1
* Number of tasks 3185
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.5588121321052313E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
427 -14.376818 0.559E-06 0.052887 0.892E-05 0.000524 0.368E-07 1.0000
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.892544821407367E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.523958377466864E-004 -3.078873289104178E-005
-3.896154915891896E-005 4.613347353804938E-010 3.422863229190996E-011
2.254414061557806E-010
0.000000000000000E+000 8.216595324400746E-004 1.099771268594832E-005
-1.287061451079151E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.313628208467706E-004 -1.976868626635069E-004
1.692173349232564E-004
0.000000000000000E+000 1.099771268594832E-005 8.964808203372339E-004
1.319098483062034E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 2.551874470726996E-004 9.925135101954056E-006
-1.805582866248680E-004
0.000000000000000E+000 -1.287061451079151E-005 1.319098483062034E-005
7.982771002269630E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -9.143799094965397E-005 -1.981064170837663E-004
-1.668522681020314E-004
1.523958377466864E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 3.946622056493972E-004 -4.841354595867672E-006
-6.304739414771192E-006 7.855158994385049E-011 8.330733288123300E-014
-1.274201435451458E-010
-3.078873289104178E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -4.841354595867672E-006 1.278934131849381E-003
9.937148174874420E-005 -5.591203061427168E-010 -5.658805087674444E-010
-1.674126868918885E-009
-3.896154915891896E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -6.304739414771192E-006 9.937148174874420E-005
1.190267292983982E-003 9.404842655700901E-010 5.373913045415040E-010
-7.963767197564794E-010
4.613347353804938E-010 1.313628208467706E-004 2.551874470726996E-004
-9.143799094965397E-005 7.855158994385049E-011 -5.591203061427168E-010
9.404842655700901E-010 4.974962607746807E-004 -1.897400873039480E-006
-9.124523135023818E-006
3.422863229190996E-011 -1.976868626635069E-004 9.925135101954056E-006
-1.981064170837663E-004 8.330733288123300E-014 -5.658805087674444E-010
5.373913045415040E-010 -1.897400873039480E-006 4.872615930229505E-004
-1.783192866895086E-006
2.254414061557806E-010 1.692173349232564E-004 -1.805582866248680E-004
-1.668522681020314E-004 -1.274201435451458E-010 -1.674126868918885E-009
-7.963767197564794E-010 -9.124523135023818E-006 -1.783192866895086E-006
5.240782262941994E-004
-------
.. >>>>> [ RES MEM : 2.693119 GB ] [ VIRT MEM : 5.556499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.841385 s ] [ CPU TIME: 1354.740500 s ] <<<<< ..
* Number of generators 4545
* Number of comb teeth 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.110026 2.239592 3.467096
1.855415 1.970472 2.148219 5.188319 5.303557
3.847525
.. >>>>> [ RES MEM : 2.693119 GB ] [ VIRT MEM : 5.556499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.854636 s ] [ CPU TIME: 1355.079952 s ] <<<<< ..
* Number of selectors 4545
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.110026 2.239592 3.467096
1.855415 1.970472 2.148219 5.188319 5.303557
3.847525
* Correlation ratio 0.9453145838442504
Summary at N_det = 4651
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.64773187 -14.45355309 -14.45324597 -14.45316618 -14.39934141 -14.38510815 -14.38447825 -14.37260698 -14.37254117 -14.37230683
# Excit. (au) 0.00000000 0.19417878 0.19448591 0.19456569 0.24839046 0.26262372 0.26325363 0.27512489 0.27519070 0.27542504
# Excit. (eV) 0.00000000 5.28387582 5.29223320 5.29440419 6.75905132 7.14635822 7.16349891 7.48653250 7.48832338 7.49470011
# PT2 -0.00433251 0.00000000 -0.00460232 0.00000028 -0.00497643 0.00000057 -0.00499481 0.00000031 -0.00343493 0.00000000 -0.00531477 0.00000000 -0.00593793 0.00000000 -0.00422130 0.00000000 -0.00421586 0.00000028 -0.00451152 0.00000053
# rPT2 -0.00432952 0.00000000 -0.00459854 0.00000028 -0.00497197 0.00000057 -0.00499083 0.00000031 -0.00343357 0.00000000 -0.00530798 0.00000000 -0.00593087 0.00000000 -0.00421920 0.00000000 -0.00421380 0.00000028 -0.00450916 0.00000053
#
# E+PT2 -14.65206438 0.00000000 -14.45815541 0.00000028 -14.45822240 0.00000057 -14.45816099 0.00000031 -14.40277634 0.00000000 -14.39042293 0.00000000 -14.39041617 0.00000000 -14.37682829 0.00000000 -14.37675703 0.00000028 -14.37681835 0.00000053
# E+rPT2 -14.65206140 0.00000000 -14.45815164 0.00000028 -14.45821794 0.00000057 -14.45815701 0.00000031 -14.40277499 0.00000000 -14.39041614 0.00000000 -14.39040911 0.00000000 -14.37682619 0.00000000 -14.37675497 0.00000028 -14.37681599 0.00000053
# Excit. (au) 0.00000000 0.00000000 0.19390897 0.00000028 0.19384198 0.00000057 0.19390339 0.00000031 0.24928804 0.00000000 0.26164145 0.00000000 0.26164821 0.00000000 0.27523609 0.00000000 0.27530735 0.00000028 0.27524603 0.00000053
# Excit. (eV) 0.00000000 0.00000000 5.27653379 0.00000752 5.27471113 0.00001558 5.27638192 0.00000843 6.78347563 0.00000000 7.11962941 0.00000000 7.11981311 0.00000000 7.48955847 0.00000000 7.49149757 0.00000774 7.48982878 0.00001437
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 4651
N_states = 10
N_sop = 1448
* State 1
< S^2 > = 4.657008714877580E-015
E = -14.6477318738308
Variance = 3.980635609460854E-002 +/- 0.000000000000000E+000
PT norm = 2.625365654800749E-002 +/- 0.000000000000000E+000
PT2 = -4.332506165584199E-003 +/- 0.000000000000000E+000
rPT2 = -4.329522023124234E-003 +/- 0.000000000000000E+000
E+PT2 = -14.6520643799963 +/- 0.000000000000000E+000
E+rPT2 = -14.6520613958539 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.585178387047408E-012
E = -14.4535530931583
Variance = 4.333817512689379E-002 +/- 4.622882918690796E-006
PT norm = 2.866460417379027E-002 +/- 2.916983793494190E-007
PT2 = -4.602320744015187E-003 +/- 2.764089714816394E-007
rPT2 = -4.598542307892577E-003 +/- 2.761820438726027E-007
E+PT2 = -14.4581554139023 +/- 2.764089714816394E-007
E+rPT2 = -14.4581516354662 +/- 2.761820438726027E-007
* State 3
< S^2 > = 2.798678796248217E-013
E = -14.4532459652644
Variance = 4.661523577689951E-002 +/- 9.610679290578192E-006
PT norm = 2.994128955701865E-002 +/- 5.796637235907330E-007
PT2 = -4.976429938370344E-003 +/- 5.724455241629781E-007
rPT2 = -4.971972660241197E-003 +/- 5.719327973796054E-007
E+PT2 = -14.4582223952028 +/- 5.724455241629781E-007
E+rPT2 = -14.4582179379247 +/- 5.719327973796054E-007
* State 4
< S^2 > = 7.044356228118171E-013
E = -14.4531661827776
Variance = 5.120522134272595E-002 +/- 5.166435805428021E-006
PT norm = 2.825379797880212E-002 +/- 3.325210681322126E-007
PT2 = -4.994812126775539E-003 +/- 3.098360459504753E-007
rPT2 = -4.990828063021658E-003 +/- 3.095889082145634E-007
E+PT2 = -14.4581609949044 +/- 3.098360459504753E-007
E+rPT2 = -14.4581570108406 +/- 3.095889082145634E-007
* State 5
< S^2 > = 3.257800741991456E-012
E = -14.3993414142328
Variance = 3.871247863048417E-002 +/- 0.000000000000000E+000
PT norm = 1.986610695756462E-002 +/- 0.000000000000000E+000
PT2 = -3.434929777528808E-003 +/- 0.000000000000000E+000
rPT2 = -3.433574675374163E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4027763440103 +/- 0.000000000000000E+000
E+rPT2 = -14.4027749889081 +/- 0.000000000000000E+000
* State 6
< S^2 > = 1.754965745125899E-012
E = -14.3851081534176
Variance = 4.724192902036427E-002 +/- 0.000000000000000E+000
PT norm = 3.576218857745399E-002 +/- 0.000000000000000E+000
PT2 = -5.314771595375058E-003 +/- 0.000000000000000E+000
rPT2 = -5.307983034700702E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3904229250130 +/- 0.000000000000000E+000
E+rPT2 = -14.3904161364523 +/- 0.000000000000000E+000
* State 7
< S^2 > = 1.389569265769567E-012
E = -14.3844782450450
Variance = 5.518354859491918E-002 +/- 0.000000000000000E+000
PT norm = 3.450025062204595E-002 +/- 0.000000000000000E+000
PT2 = -5.937928935620403E-003 +/- 0.000000000000000E+000
rPT2 = -5.930869615498123E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3904161739806 +/- 0.000000000000000E+000
E+rPT2 = -14.3904091146605 +/- 0.000000000000000E+000
* State 8
< S^2 > = 9.336469385148986E-012
E = -14.3726069841716
Variance = 4.819236608896126E-002 +/- 0.000000000000000E+000
PT norm = 2.230462420160180E-002 +/- 0.000000000000000E+000
PT2 = -4.221303952991645E-003 +/- 0.000000000000000E+000
rPT2 = -4.219204914323327E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3768282881246 +/- 0.000000000000000E+000
E+rPT2 = -14.3768261890859 +/- 0.000000000000000E+000
* State 9
< S^2 > = 3.390142236722177E-011
E = -14.3725411704246
Variance = 4.933511553314696E-002 +/- 4.750289478495581E-006
PT norm = 2.207400265069637E-002 +/- 3.950847670587032E-007
PT2 = -4.215857133095947E-003 +/- 2.843781649719629E-007
rPT2 = -4.213803908290907E-003 +/- 2.842396658995564E-007
E+PT2 = -14.3767570275576 +/- 2.843781649719629E-007
E+rPT2 = -14.3767549743328 +/- 2.842396658995564E-007
* State 10
< S^2 > = 7.925094038716724E-012
E = -14.3723068300588
Variance = 5.288602518120852E-002 +/- 8.381918948598804E-006
PT norm = 2.289275488651812E-002 +/- 7.652718473696727E-007
PT2 = -4.511524146346061E-003 +/- 5.280422992084670E-007
rPT2 = -4.509160993250643E-003 +/- 5.277657086919567E-007
E+PT2 = -14.3768183542052 +/- 5.280422992084670E-007
E+rPT2 = -14.3768159910521 +/- 5.277657086919567E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.194178780672440 5.28387582020330
Delta E = 0.194485908566335 5.29223319914371
Delta E = 0.194565691053141 5.29440419203721
Delta E = 0.248390459598005 6.75905131803809
Delta E = 0.262623720413117 7.14635822357731
Delta E = 0.263253628785790 7.16349891015380
Delta E = 0.275124889659146 7.48653249841113
Delta E = 0.275190703406206 7.48832338238683
Delta E = 0.275425043771913 7.49470011102713
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193908966094008 5.27653378869000
Delta E = 0.193841984793549 5.27471113395565
Delta E = 0.193903385091949 5.27638192182932
Delta E = 0.249288035986060 6.78347562514933
Delta E = 0.261641454983326 7.11962940936022
Delta E = 0.261648206015754 7.11981311438135
Delta E = 0.275236091871739 7.48955846592537
Delta E = 0.275307352438694 7.49149756547769
Delta E = 0.275246025791150 7.48982878174669
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193909760387671 5.27655540252990
Delta E = 0.193843457929218 5.27475122003464
Delta E = 0.193904385013243 5.27640913108425
Delta E = 0.249286406945754 6.78343129668743
Delta E = 0.261645259401540 7.11973293289323
Delta E = 0.261652281193416 7.11992400565709
Delta E = 0.275235206767947 7.48953438101502
Delta E = 0.275306421521039 7.49147223390813
Delta E = 0.275245404801786 7.48981188375877
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6581790598049
Vee = 4.40340695623051
Vecp = 0.000000000000000E+000
T = 14.6070402297437
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0452486106261
Vee = 4.18019843205316
Vecp = 0.000000000000000E+000
T = 14.4114970854146
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0449733024824
Vee = 4.18017510563342
Vecp = 0.000000000000000E+000
T = 14.4115522315846
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0472183520161
Vee = 4.18199045270872
Vecp = 0.000000000000000E+000
T = 14.4120617165298
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.5005443276942
Vee = 3.73533222963739
Vecp = 0.000000000000000E+000
T = 14.3658706838240
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8136365804548
Vee = 4.08027352375978
Vecp = 0.000000000000000E+000
T = 14.3482549032774
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8115078936422
Vee = 4.08100555155569
Vecp = 0.000000000000000E+000
T = 14.3460240970415
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.3945881305299
Vee = 3.69714882568386
Vecp = 0.000000000000000E+000
T = 14.3248323206744
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.4017839476489
Vee = 3.69922696005549
Vecp = 0.000000000000000E+000
T = 14.3300158171689
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.4014150741077
Vee = 3.69847231313030
Vecp = 0.000000000000000E+000
T = 14.3306359309186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0073 -14.65158300
-0.0158 -14.65134542
-0.0001 -14.60464750
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0084 -14.45742000 0.19416300 5.28344634
-0.0157 -14.45697372 0.19437169 5.28912524
-0.0750 -14.45782020 0.14682729 3.99537573
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0088 -14.45744357 0.19413943 5.28280499
-0.0136 -14.45821690 0.19312852 5.25529670
-0.0707 -14.45773722 0.14691028 3.99763390
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0096 -14.45745770 0.19412530 5.28242044
-0.0142 -14.45794092 0.19340449 5.26280639
-0.0762 -14.45703931 0.14760818 4.01662487
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0061 -14.40294810 0.24863490 6.76570284
-0.0108 -14.40282688 0.24851853 6.76253641
-0.0517 -14.40156317 0.20308432 5.52620804
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0075 -14.39090834 0.26067466 7.09332163
-0.0110 -14.40683892 0.24450649 6.65336320
-0.0436 -14.38849595 0.21615154 5.88178536
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0079 -14.39094827 0.26063473 7.09223497
-0.0111 -14.41069295 0.24065247 6.54848975
-0.0516 -14.38639243 0.21825507 5.93902523
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0073 -14.37719148 0.27439152 7.46657643
-0.0119 -14.37744204 0.27390338 7.45329344
-0.0500 -14.37554158 0.22910591 6.23429189
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0072 -14.37720275 0.27438025 7.46626980
-0.0314 -14.37298674 0.27835868 7.57452840
-0.0060 -14.33864946 0.26599803 7.23817801
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0073 -14.37747994 0.27410306 7.45872714
-0.0369 -14.37337945 0.27796597 7.56384223
-0.0200 -14.35954589 0.24510160 6.66955698
=========== =================== =================== ===================
* Number of unique alpha determinants 601
* Number of unique beta determinants 601
.. >>>>> [ RES MEM : 2.659729 GB ] [ VIRT MEM : 5.522305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.093721 s ] [ CPU TIME: 1361.603594 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 8839
* Number of threads for diagonalization 28
* Memory(Gb) 0.1382443979382515
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6473955845 0.000031 0.341E-03 -14.4534741178 0.000008 0.441E-03 -14.4531472883 0.000005 0.421E-03 -14.4530921157 0.000013 0.475E-03 -14.3977214143 0.000180 0.413E-03 -14.3843029555 0.000064 0.783E-03 -14.3835462480 0.000122 0.103E-02 -14.3718571736 0.000041 0.332E-03 -14.3716320907 0.000044 0.324E-03 -14.3710536573 0.000110 0.403E-03
1 -14.6493981932 0.000008 0.501E-04 -14.4553676639 0.000000 0.231E-03 -14.4552039693 0.000000 0.829E-04 -14.4550629598 0.000000 0.724E-04 -14.4009588254 0.000011 0.693E-03 -14.3870247473 0.000007 0.368E-03 -14.3865757580 0.000038 0.539E-02 -14.3743030795 0.000006 0.403E-03 -14.3742852191 0.000003 0.368E-03 -14.3741555985 0.000005 0.650E-03
2 -14.6495467511 0.000001 0.102E-04 -14.4554313730 0.000001 0.481E-03 -14.4552800196 0.000001 0.133E-03 -14.4551271055 0.000000 0.111E-03 -14.4011126564 0.000004 0.578E-03 -14.3872514464 0.000003 0.208E-03 -14.3868411272 0.000028 0.498E-02 -14.3744852308 0.000009 0.183E-02 -14.3744309078 0.000003 0.257E-03 -14.3743012553 0.000006 0.175E-02
3 -14.6495924324 0.000002 0.251E-04 -14.4554295406 0.000000 0.984E-05 -14.4551384451 0.000000 0.362E-04 -14.3759596959 0.025278 0.303E+03 -14.3871573168 0.000012 0.227E-02 -14.3745400012 0.000003 0.450E-03 -14.3744784383 0.000001 0.153E-03 -14.3743508912 0.000002 0.606E-03 -14.3664440329 0.002683 0.101E+01 -14.3628582658 0.003141 0.508E+00
4 -14.6496153055 0.000002 0.148E-04 -14.4554330884 0.000000 0.114E-04 -14.4551410912 0.000000 0.142E-04 -14.3745309842 0.024634 0.314E+03 -14.3871879041 0.000001 0.964E-03 -14.3745768160 0.000001 0.103E-03 -14.3745122505 0.000001 0.533E-04 -14.3743861384 0.000001 0.620E-03 -14.3669079615 0.002190 0.846E+00 -14.3638170787 0.000933 0.838E-01
5 -14.6496273627 0.000002 0.153E-04 -14.4554339850 0.000000 0.813E-05 -14.4551420592 0.000000 0.139E-04 -14.3739779217 0.024239 0.319E+03 -14.3871950591 0.000000 0.100E-02 -14.3745999293 0.000001 0.975E-05 -14.3745335462 0.000000 0.253E-04 -14.3744071839 0.000001 0.884E-03 -14.3670064802 0.001947 0.793E+00 -14.3640287358 0.000846 0.927E-01
6 -14.6496321710 0.000001 0.157E-04 -14.4554343333 0.000000 0.996E-05 -14.4551423663 0.000000 0.148E-04 -14.3735493427 0.024075 0.322E+03 -14.3871966180 0.000000 0.999E-03 -14.3746086504 0.000000 0.299E-05 -14.3745406084 0.000000 0.190E-04 -14.3744146584 0.000001 0.899E-03 -14.3670563772 0.001800 0.753E+00 -14.3641022027 0.000774 0.800E-01
7 -14.6496332709 0.000001 0.163E-04 -14.4554344321 0.000000 0.951E-05 -14.4551424604 0.000000 0.151E-04 -14.3732031931 0.023858 0.325E+03 -14.3871968936 0.000000 0.101E-02 -14.3746111182 0.000000 0.113E-04 -14.3745426351 0.000000 0.101E-04 -14.3744168670 0.000001 0.889E-03 -14.3670892128 0.001720 0.717E+00 -14.3641359429 0.000760 0.770E-01
8 -14.6496334049 0.000001 0.165E-04 -14.4554344537 0.000000 0.941E-05 -14.4551424841 0.000000 0.150E-04 -14.3730083964 0.023911 0.326E+03 -14.3871969498 0.000000 0.101E-02 -14.3746117333 0.000000 0.568E-05 -14.3745432282 0.000000 0.126E-04 -14.3744173870 0.000001 0.870E-03 -14.3671015671 0.001712 0.713E+00 -14.3641460761 0.000756 0.763E-01
9 -14.6496334417 0.000001 0.167E-04 -14.4554344594 0.000000 0.957E-05 -14.4551424902 0.000000 0.151E-04 -14.3726951961 0.024060 0.328E+03 -14.3871969636 0.000000 0.102E-02 -14.3746118730 0.000000 0.578E-05 -14.3745433816 0.000000 0.112E-04 -14.3744175151 0.000001 0.848E-03 -14.3671082328 0.001695 0.704E+00 -14.3641494230 0.000745 0.744E-01
10 -14.6496334512 0.000001 0.170E-04 -14.4554344615 0.000000 0.975E-05 -14.4551424932 0.000000 0.152E-04 -14.3724604475 0.024021 0.330E+03 -14.3871969753 0.000000 0.102E-02 -14.3746119026 0.000000 0.465E-05 -14.3745434289 0.000000 0.113E-04 -14.3744175433 0.000001 0.844E-03 -14.3671106134 0.001685 0.699E+00 -14.3641499189 0.000736 0.742E-01
11 -14.6496334574 0.000001 0.175E-04 -14.4554344622 0.000000 0.982E-05 -14.4551424945 0.000000 0.153E-04 -14.3721656920 0.024001 0.332E+03 -14.3871969888 0.000000 0.102E-02 -14.3746119093 0.000000 0.544E-05 -14.3745434465 0.000000 0.112E-04 -14.3744175550 0.000001 0.848E-03 -14.3671132298 0.001687 0.699E+00 -14.3641507700 0.000737 0.750E-01
12 -14.6496334630 0.000001 0.182E-04 -14.4554344628 0.000000 0.995E-05 -14.4551424953 0.000000 0.155E-04 -14.3717622925 0.024071 0.335E+03 -14.3871969991 0.000000 0.101E-02 -14.3746119108 0.000000 0.536E-05 -14.3745434526 0.000000 0.112E-04 -14.3744175606 0.000001 0.852E-03 -14.3671161346 0.001686 0.698E+00 -14.3641511445 0.000736 0.749E-01
13 -14.6496334649 0.000001 0.187E-04 -14.4554344632 0.000000 0.101E-04 -14.4551424958 0.000000 0.157E-04 -14.3714662453 0.024049 0.338E+03 -14.3871970068 0.000000 0.101E-02 -14.3746119113 0.000000 0.536E-05 -14.3745434539 0.000000 0.110E-04 -14.3744175628 0.000001 0.855E-03 -14.3671181297 0.001687 0.697E+00 -14.3641516911 0.000738 0.751E-01
14 -14.6496334664 0.000001 0.194E-04 -14.4554344634 0.000000 0.102E-04 -14.4551424958 0.000000 0.159E-04 -14.3711039166 0.024157 0.340E+03 -14.3871970129 0.000000 0.101E-02 -14.3746119115 0.000000 0.574E-05 -14.3745434541 0.000000 0.111E-04 -14.3744175639 0.000001 0.855E-03 -14.3671204528 0.001690 0.694E+00 -14.3641519541 0.000738 0.750E-01
1 -14.6496348857 0.000000 0.849E-05 -14.4554344887 0.000000 0.242E-06 -14.4551425127 0.000000 0.466E-05 -14.3906270338 0.008268 0.245E+00 -14.3872053341 0.000000 0.568E-02 -14.4181776381 0.001180 0.208E+02 -14.3746117956 0.000004 0.136E-02 -14.3745441248 0.000002 0.134E-02 -14.3744261930 0.000002 0.793E-01 -14.3665958126 0.000046 0.119E+02
2 -14.6496349804 0.000000 0.870E-05 -14.4554348040 0.000000 0.223E-05 -14.4551426874 0.000000 0.551E-05 -14.4507443207 0.000589 0.497E-01 -14.3872404071 0.000005 0.705E-02 -14.3850982364 0.000705 0.141E+00 -14.4246310804 0.000680 0.190E+02 -14.3746118119 0.000000 0.128E-02 -14.3745435234 0.000000 0.136E-02 -14.3744232666 0.000000 0.550E-01
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====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.808475 GB ] [ VIRT MEM : 5.668083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.063848 s ] [ CPU TIME: 2200.664416 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.701931 GB ] [ VIRT MEM : 5.561615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.066467 s ] [ CPU TIME: 2200.737748 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 80
* Number of determinants 8839
* Number of threads for diagonalization 28
* Memory(Gb) 0.3032616451382637
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6496341673 0.000000 0.471E-07 -14.4554459046 0.000000 0.314E-05 -14.4552894004 0.000000 0.400E-04 -14.4551404469 0.000000 0.727E-06 -14.4009610191 0.000026 0.732E-02 -14.3873600249 0.000000 0.644E-04 -14.3869788559 0.000001 0.949E-04 -14.3746102299 0.000000 0.880E-07 -14.3745428112 0.000000 0.173E-06 -14.3744172221 0.000000 0.180E-05
1 -14.6496341805 0.000000 0.698E-09 -14.4554461898 0.000000 0.948E-06 -14.4552928783 0.000000 0.119E-04 -14.4551404994 0.000000 0.178E-06 -14.4011140773 0.000010 0.812E-03 -14.3873640444 0.000000 0.130E-04 -14.3869843598 0.000000 0.175E-04 -14.3746102315 0.000000 0.215E-07 -14.3745428139 0.000000 0.210E-07 -14.3744172539 0.000000 0.270E-06
2 -14.6496341818 0.000000 0.533E-10 -14.4554462349 0.000000 0.114E-07 -14.4552934204 0.000000 0.141E-06 -14.4551405076 0.000000 0.185E-08 -14.4011751266 0.000001 0.130E-04 -14.3873655285 0.000000 0.167E-06 -14.3869864124 0.000000 0.258E-06 -14.3746102321 0.000000 0.125E-08 -14.3745428154 0.000000 0.591E-09 -14.3744172783 0.000000 0.158E-07
3 -14.6496341820 0.000000 0.190E-10 -14.4554462409 0.000000 0.167E-08 -14.4552934928 0.000000 0.201E-07 -14.4551405086 0.000000 0.331E-09 -14.4011824723 0.000000 0.783E-05 -14.3873657216 0.000000 0.156E-06 -14.3869866718 0.000000 0.183E-06 -14.3746102322 0.000000 0.269E-09 -14.3745428156 0.000000 0.651E-10 -14.3744172815 0.000000 0.246E-08
4 -14.6496341822 0.000000 0.127E-10 -14.4554462427 0.000000 0.432E-09 -14.4552935133 0.000000 0.530E-08 -14.4551405089 0.000000 0.856E-10 -14.4011855031 0.000000 0.114E-04 -14.3873657887 0.000000 0.201E-06 -14.3869867591 0.000000 0.296E-06 -14.3746102322 0.000000 0.152E-10 -14.3745428157 0.000000 0.474E-09 -14.3744172826 0.000000 0.860E-08
5 -14.6496341822 0.000000 0.308E-11 -14.4554462433 0.000000 0.842E-10 -14.4552935202 0.000000 0.922E-09 -14.4551405090 0.000000 0.223E-10 -14.4011872591 0.000000 0.226E-05 -14.3873658138 0.000000 0.220E-07 -14.3869867917 0.000000 0.365E-07 -14.3746102323 0.000000 0.222E-10 -14.3745428157 0.000000 0.108E-09 -14.3744172832 0.000000 0.269E-08
6 -14.6496341822 0.000000 0.596E-12 -14.4554462435 0.000000 0.842E-10 -14.4552935232 0.000000 0.981E-09 -14.4551405091 0.000000 0.175E-10 -14.4011878225 0.000000 0.303E-06 -14.3873658203 0.000000 0.758E-09 -14.3869868002 0.000000 0.901E-09 -14.3746102323 0.000000 0.106E-11 -14.3745428157 0.000000 0.118E-10 -14.3744172834 0.000000 0.282E-09
7 -14.6496341822 0.000000 0.892E-13 -14.4554462436 0.000000 0.113E-10 -14.4552935245 0.000000 0.133E-09 -14.4551405091 0.000000 0.234E-11 -14.4011879788 0.000000 0.118E-06 -14.3873658215 0.000000 0.133E-08 -14.3869868017 0.000000 0.199E-08 -14.3746102323 0.000000 0.130E-11 -14.3745428157 0.000000 0.839E-11 -14.3744172834 0.000000 0.159E-09
8 -14.6496341822 0.000000 0.124E-13 -14.4554462436 0.000000 0.224E-11 -14.4552935247 0.000000 0.242E-10 -14.4551405091 0.000000 0.544E-12 -14.4011880151 0.000000 0.355E-07 -14.3873658216 0.000000 0.135E-09 -14.3869868019 0.000000 0.195E-09 -14.3746102323 0.000000 0.387E-12 -14.3745428157 0.000000 0.223E-11 -14.3744172834 0.000000 0.347E-10
9 -14.6496341822 0.000000 0.202E-14 -14.4554462436 0.000000 0.226E-12 -14.4552935248 0.000000 0.279E-11 -14.4551405091 0.000000 0.385E-13 -14.4011880226 0.000000 0.583E-08 -14.3873658216 0.000000 0.151E-10 -14.3869868019 0.000000 0.190E-10 -14.3746102323 0.000000 0.208E-13 -14.3745428157 0.000000 0.309E-12 -14.3744172834 0.000000 0.621E-11
10 -14.6496341822 0.000000 0.333E-15 -14.4554462436 0.000000 0.543E-13 -14.4552935248 0.000000 0.688E-12 -14.4551405091 0.000000 0.871E-14 -14.4011880244 0.000000 0.832E-09 -14.3873658216 0.000000 0.253E-11 -14.3869868019 0.000000 0.240E-11 -14.3746102323 0.000000 0.129E-14 -14.3745428157 0.000000 0.562E-13 -14.3744172835 0.000000 0.111E-11
11 -14.6496341822 0.000000 0.405E-16 -14.4554462436 0.000000 0.806E-14 -14.4552935248 0.000000 0.102E-12 -14.4551405091 0.000000 0.119E-14 -14.4011880248 0.000000 0.248E-09 -14.3873658217 0.000000 0.404E-12 -14.3869868019 0.000000 0.322E-12 -14.3746102323 0.000000 0.507E-15 -14.3745428157 -0.000000 0.176E-13 -14.3744172835 0.000000 0.320E-12
12 -14.6496341822 0.000000 0.488E-17 -14.4554462436 -0.000000 0.537E-15 -14.4552935248 0.000000 0.645E-14 -14.4551405091 0.000000 0.994E-16 -14.4011880248 0.000000 0.209E-10 -14.3873658217 0.000000 0.583E-13 -14.3869868019 0.000000 0.390E-13 -14.3746102323 0.000000 0.462E-16 -14.3745428157 -0.000000 0.216E-14 -14.3744172835 0.000000 0.360E-13
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.993187 GB ] [ VIRT MEM : 5.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.937181 s ] [ CPU TIME: 2421.092258 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.904915 GB ] [ VIRT MEM : 5.765602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.938604 s ] [ CPU TIME: 2421.132185 s ] <<<<< ..
* Energy of state 1 -14.64963418224291
* S^2 of state 1 0.7849306546993029E-15
* Energy of state 2 -14.45544624364194
* S^2 of state 2 -0.3463069661680795E-14
* Energy of state 3 -14.45529352475816
* S^2 of state 3 0.4025822633721264E-13
* Energy of state 4 -14.45514050912076
* S^2 of state 4 0.2949279332986455E-14
* Energy of state 5 -14.40118802484914
* S^2 of state 5 0.4315351778829791E-11
* Energy of state 6 -14.38736582165093
* S^2 of state 6 0.2179687446735245E-13
* Energy of state 7 -14.38698680194032
* S^2 of state 7 0.2765323994466041E-13
* Energy of state 8 -14.37461023225872
* S^2 of state 8 0.2519798102737847E-15
* Energy of state 9 -14.37454281571355
* S^2 of state 9 -0.1604772267314966E-14
* Energy of state 10 -14.37441728345036
* S^2 of state 10 0.5440480363195652E-14
* Saved determinants 8839
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.702709 GB ] [ VIRT MEM : 5.558392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.457570 s ] [ CPU TIME: 2433.867908 s ] <<<<< ..
* Number of generators 8659
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.035032 3.231076 2.101122
1.860834 2.471933 1.887966 3.869216 3.950486
3.941918
.. >>>>> [ RES MEM : 2.702709 GB ] [ VIRT MEM : 5.558392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.480365 s ] [ CPU TIME: 2434.501001 s ] <<<<< ..
* Number of selectors 8659
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.64963418224291
* PT2 Energy denominator -14.45544624364194
* PT2 Energy denominator -14.45529352475816
* PT2 Energy denominator -14.45514050912076
* PT2 Energy denominator -14.40118802484914
* PT2 Energy denominator -14.38736582165093
* PT2 Energy denominator -14.38698680194032
* PT2 Energy denominator -14.37461023225872
* PT2 Energy denominator -14.37454281571355
* PT2 Energy denominator -14.37441728345036
.. >>>>> [ RES MEM : 2.716671 GB ] [ VIRT MEM : 5.572315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.501101 s ] [ CPU TIME: 2435.081184 s ] <<<<< ..
* Number of generators 2225
* Number of comb teeth 4
.. >>>>> [ RES MEM : 2.716671 GB ] [ VIRT MEM : 5.572315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.519344 s ] [ CPU TIME: 2435.586307 s ] <<<<< ..
* Number of selectors 2225
* pt2_n_tasks_max 1
* Number of tasks 2225
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8228799607604742E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651899 0.297E-04 0.021720 0.511E-03 0.000331 0.169E-05 1.0480
2109 -14.651916 0.00 0.022104 0.00 0.000331 0.00 1.6140
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.771023 GB ] [ VIRT MEM : 5.645794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.199599 s ] [ CPU TIME: 2473.426854 s ] <<<<< ..
* Number of generators 5507
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.771023 GB ] [ VIRT MEM : 5.645794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.218501 s ] [ CPU TIME: 2473.950410 s ] <<<<< ..
* Number of selectors 5507
* pt2_n_tasks_max 1
* Number of tasks 5507
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8548250753432513E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457918 0.384E-04 0.025682 0.663E-03 0.000357 0.226E-05 1.4752
2276 -14.457931 0.320E-06 0.025970 0.536E-05 0.000357 0.195E-07 2.4752
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.815331 GB ] [ VIRT MEM : 5.691040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.807169 s ] [ CPU TIME: 2538.851646 s ] <<<<< ..
* Number of generators 5585
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.815331 GB ] [ VIRT MEM : 5.691040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.833271 s ] [ CPU TIME: 2539.556338 s ] <<<<< ..
* Number of selectors 5585
* pt2_n_tasks_max 1
* Number of tasks 5585
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8555845525115728E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457880 0.273E-04 0.026744 0.392E-03 0.000372 0.188E-05 1.4974
2341 -14.457934 0.750E-07 0.027739 0.130E-05 0.000375 0.443E-08 2.4975
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.815548 GB ] [ VIRT MEM : 5.677258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.443854 s ] [ CPU TIME: 2604.416157 s ] <<<<< ..
* Number of generators 5618
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.815548 GB ] [ VIRT MEM : 5.677258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.462672 s ] [ CPU TIME: 2604.937471 s ] <<<<< ..
* Number of selectors 5618
* pt2_n_tasks_max 1
* Number of tasks 5618
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8559057436883449E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457892 0.164E-04 0.028278 0.314E-03 0.000407 0.887E-06 1.4472
2177 -14.457959 0.839E-07 0.029401 0.147E-05 0.000411 0.492E-08 2.4473
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.817070 GB ] [ VIRT MEM : 5.675179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.996047 s ] [ CPU TIME: 2667.507630 s ] <<<<< ..
* Number of generators 2161
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.817070 GB ] [ VIRT MEM : 5.675179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.010132 s ] [ CPU TIME: 2667.877645 s ] <<<<< ..
* Number of selectors 2161
* pt2_n_tasks_max 1
* Number of tasks 2161
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8222567465156316E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
922 -14.402608 0.191E-05 0.016467 0.341E-04 0.000161 0.113E-06 1.0000
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.816593 GB ] [ VIRT MEM : 5.673542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.097367 s ] [ CPU TIME: 2693.705883 s ] <<<<< ..
* Number of generators 2170
* Number of comb teeth 6
.. >>>>> [ RES MEM : 2.816593 GB ] [ VIRT MEM : 5.673542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.115196 s ] [ CPU TIME: 2694.181751 s ] <<<<< ..
* Number of selectors 2170
* pt2_n_tasks_max 1
* Number of tasks 2170
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8223452381789684E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
525 -14.390381 0.201E-06 0.029076 0.330E-05 0.000505 0.124E-07 1.0116
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.803017 GB ] [ VIRT MEM : 5.656689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.228641 s ] [ CPU TIME: 2722.500241 s ] <<<<< ..
* Number of generators 2353
* Number of comb teeth 6
.. >>>>> [ RES MEM : 2.803017 GB ] [ VIRT MEM : 5.656689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.253060 s ] [ CPU TIME: 2723.159515 s ] <<<<< ..
* Number of selectors 2353
* pt2_n_tasks_max 1
* Number of tasks 2353
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8241263892501594E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
529 -14.390407 0.227E-06 0.034189 0.376E-05 0.000538 0.140E-07 1.0074
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.338592 s ] [ CPU TIME: 2751.086883 s ] <<<<< ..
* Number of generators 6014
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.357904 s ] [ CPU TIME: 2751.608212 s ] <<<<< ..
* Number of selectors 6014
* pt2_n_tasks_max 1
* Number of tasks 6014
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8597600378096104E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376916 0.195E-04 0.026919 0.261E-03 0.000273 0.140E-05 1.5587
1859 -14.376946 0.159E-06 0.027468 0.266E-05 0.000275 0.966E-08 2.5593
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.035513 s ] [ CPU TIME: 2819.766365 s ] <<<<< ..
* Number of generators 6020
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.061705 s ] [ CPU TIME: 2820.473482 s ] <<<<< ..
* Number of selectors 6020
* pt2_n_tasks_max 1
* Number of tasks 6020
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8598184362053871E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376917 0.517E-04 0.028038 0.822E-03 0.000277 0.333E-05 1.5393
1654 -14.376948 0.188E-06 0.028674 0.312E-05 0.000279 0.116E-07 2.5634
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.722655 s ] [ CPU TIME: 2889.350588 s ] <<<<< ..
* Number of generators 5980
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.741473 s ] [ CPU TIME: 2889.815389 s ] <<<<< ..
* Number of selectors 5980
* pt2_n_tasks_max 1
* Number of tasks 5980
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.8594291135668755E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376876 0.179E-04 0.028926 0.338E-03 0.000292 0.986E-06 1.5391
1690 -14.376944 0.145E-06 0.030243 0.245E-05 0.000295 0.883E-08 2.5503
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.314636461482415E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 6.125099690022708E-005 6.210430526862010E-007
-3.743776512179141E-007 -2.074133132231818E-010 -2.087288442919475E-010
-1.911153793922300E-010
0.000000000000000E+000 3.570927166544167E-004 1.343985474736976E-007
9.390976659349430E-007 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -2.088545067894623E-005 -1.101411717404000E-004
4.135171110102968E-005
0.000000000000000E+000 1.343985474736976E-007 3.745445154031054E-004
1.717180457743277E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -7.676276203788090E-005 -2.385224756366920E-005
-1.074155663615386E-004
0.000000000000000E+000 9.390976659349430E-007 1.717180457743277E-005
4.112273250449829E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.043176928030490E-004 -5.277724876274921E-005
-9.022685806257301E-005
6.125099690022708E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.610318190559426E-004 -1.692618204109966E-006
3.567712385576980E-006 6.013368783417165E-012 -2.966518346509065E-011
-1.301942830183628E-010
6.210430526862010E-007 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -1.692618204109966E-006 5.050353588270511E-004
3.371006513879348E-006 3.244025411386129E-010 2.935912978139556E-010
-1.258961045436989E-010
-3.743776512179141E-007 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 3.567712385576980E-006 3.371006513879348E-006
5.378161361547670E-004 6.438683885048277E-010 -1.190676315291506E-009
-3.033471433244578E-010
-2.074133132231818E-010 -2.088545067894623E-005 -7.676276203788090E-005
1.043176928030490E-004 6.013368783417165E-012 3.244025411386129E-010
6.438683885048277E-010 2.747400593601588E-004 -3.225195302641573E-006
-3.430150222348138E-006
-2.087288442919475E-010 -1.101411717404000E-004 -2.385224756366920E-005
-5.277724876274921E-005 -2.966518346509065E-011 2.935912978139556E-010
-1.190676315291506E-009 -3.225195302641573E-006 2.785602213033049E-004
3.608741949535011E-006
-1.911153793922300E-010 4.135171110102968E-005 -1.074155663615386E-004
-9.022685806257301E-005 -1.301942830183628E-010 -1.258961045436989E-010
-3.033471433244578E-010 -3.430150222348138E-006 3.608741949535011E-006
2.954053875053493E-004
-------
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.402343 s ] [ CPU TIME: 2958.935069 s ] <<<<< ..
* Number of generators 8659
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.035032 3.231076 2.101122
1.860834 2.471933 1.887966 3.869216 3.950486
3.941918
.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.428155 s ] [ CPU TIME: 2959.606136 s ] <<<<< ..
* Number of selectors 8659
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.035032 3.231076 2.101122
1.860834 2.471933 1.887966 3.869216 3.950486
3.941918
* Correlation ratio 0.9711374216369290
Summary at N_det = 8839
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.64963418 -14.45544624 -14.45529352 -14.45514051 -14.40118802 -14.38736582 -14.38698680 -14.37461023 -14.37454282 -14.37441728
# Excit. (au) 0.00000000 0.19418794 0.19434066 0.19449367 0.24844616 0.26226836 0.26264738 0.27502395 0.27509137 0.27521690
# Excit. (eV) 0.00000000 5.28412502 5.28828071 5.29244448 6.76056693 7.13668839 7.14700204 7.48378579 7.48562029 7.48903620
# PT2 -0.00228162 0.00000000 -0.00248455 0.00000032 -0.00264046 0.00000007 -0.00281851 0.00000008 -0.00141908 0.00000177 -0.00301564 0.00000019 -0.00342054 0.00000021 -0.00233615 0.00000015 -0.00240479 0.00000018 -0.00252689 0.00000014
# rPT2 -0.00228087 0.00000000 -0.00248367 0.00000032 -0.00263947 0.00000007 -0.00281735 0.00000008 -0.00141885 0.00000177 -0.00301411 0.00000019 -0.00341870 0.00000021 -0.00233550 0.00000015 -0.00240412 0.00000018 -0.00252615 0.00000014
#
# E+PT2 -14.65191581 0.00000000 -14.45793080 0.00000032 -14.45793399 0.00000007 -14.45795901 0.00000008 -14.40260711 0.00000177 -14.39038146 0.00000019 -14.39040734 0.00000021 -14.37694638 0.00000015 -14.37694761 0.00000018 -14.37694418 0.00000014
# E+rPT2 -14.65191505 0.00000000 -14.45792991 0.00000032 -14.45793300 0.00000007 -14.45795786 0.00000008 -14.40260688 0.00000177 -14.39037994 0.00000019 -14.39040551 0.00000021 -14.37694574 0.00000015 -14.37694694 0.00000018 -14.37694343 0.00000014
# Excit. (au) 0.00000000 0.00000000 0.19398501 0.00000032 0.19398182 0.00000007 0.19395679 0.00000008 0.24930870 0.00000177 0.26153435 0.00000019 0.26150846 0.00000021 0.27496943 0.00000015 0.27496820 0.00000018 0.27497163 0.00000014
# Excit. (eV) 0.00000000 0.00000000 5.27860305 0.00000865 5.27851621 0.00000200 5.27783516 0.00000226 6.78403792 0.00004805 7.11671487 0.00000526 7.11601046 0.00000575 7.48230214 0.00000420 7.48226864 0.00000487 7.48236204 0.00000381
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 8839
N_states = 10
N_sop = 2541
* State 1
< S^2 > = 7.849306546993029E-016
E = -14.6496341822429
Variance = 2.210425719572050E-002 +/- 0.000000000000000E+000
PT norm = 1.820614308820629E-002 +/- 0.000000000000000E+000
PT2 = -2.281623394255916E-003 +/- 0.000000000000000E+000
rPT2 = -2.280867369641194E-003 +/- 0.000000000000000E+000
E+PT2 = -14.6519158056372 +/- 0.000000000000000E+000
E+rPT2 = -14.6519150496126 +/- 0.000000000000000E+000
* State 2
< S^2 > = -3.463069661680795E-015
E = -14.4554462436419
Variance = 2.596966829762186E-002 +/- 5.324263640843793E-006
PT norm = 1.889689701126661E-002 +/- 5.108825271029597E-007
PT2 = -2.484552143349861E-003 +/- 3.179552377491648E-007
rPT2 = -2.483665244580414E-003 +/- 3.178417387791979E-007
E+PT2 = -14.4579307957853 +/- 3.179552377491648E-007
E+rPT2 = -14.4579299088865 +/- 3.178417387791979E-007
* State 3
< S^2 > = 4.025822633721264E-014
E = -14.4552935247582
Variance = 2.773944552481972E-002 +/- 1.278759560077584E-006
PT norm = 1.935315259597530E-002 +/- 1.124864441932607E-007
PT2 = -2.640462109102955E-003 +/- 7.366393638500653E-008
rPT2 = -2.639473508776691E-003 +/- 7.363635629162323E-008
E+PT2 = -14.4579339868673 +/- 7.366393638500653E-008
E+rPT2 = -14.4579329982669 +/- 7.363635629162323E-008
* State 4
< S^2 > = 2.949279332986455E-015
E = -14.4551405091208
Variance = 2.940121080232817E-002 +/- 1.454755816743684E-006
PT norm = 2.027874071644940E-002 +/- 1.202374828454026E-007
PT2 = -2.818505811867555E-003 +/- 8.305356186501611E-008
rPT2 = -2.817347241697629E-003 +/- 8.301942201017609E-008
E+PT2 = -14.4579590149326 +/- 8.305356186501611E-008
E+rPT2 = -14.4579578563625 +/- 8.301942201017609E-008
* State 5
< S^2 > = 4.315351778829791E-012
E = -14.4011880248491
Variance = 1.644969479296500E-002 +/- 3.138984910807175E-005
PT norm = 1.268983132496026E-002 +/- 4.126073064785902E-006
PT2 = -1.419080901996861E-003 +/- 1.765735951544387E-006
rPT2 = -1.418852421610437E-003 +/- 1.765451657652500E-006
E+PT2 = -14.4026071057511 +/- 1.765735951544387E-006
E+rPT2 = -14.4026068772708 +/- 1.765451657652500E-006
* State 6
< S^2 > = 2.179687446735245E-014
E = -14.3873658216509
Variance = 2.907687609529742E-002 +/- 3.181413412121968E-006
PT norm = 2.247299176404982E-002 +/- 2.664914585107056E-007
PT2 = -3.015636382455793E-003 +/- 1.934060154358123E-007
rPT2 = -3.014114148235393E-003 +/- 1.933083878647827E-007
E+PT2 = -14.3903814580334 +/- 1.934060154358123E-007
E+rPT2 = -14.3903799357992 +/- 1.933083878647827E-007
* State 7
< S^2 > = 2.765323994466041E-014
E = -14.3869868019403
Variance = 3.418857945532115E-002 +/- 3.503656074444995E-006
PT norm = 2.319086320417520E-002 +/- 2.804297268885770E-007
PT2 = -3.420542633443140E-003 +/- 2.114299122175814E-007
rPT2 = -3.418703999267598E-003 +/- 2.113162629215503E-007
E+PT2 = -14.3904073445738 +/- 2.114299122175814E-007
E+rPT2 = -14.3904055059396 +/- 2.113162629215503E-007
* State 8
< S^2 > = 2.519798102737847E-016
E = -14.3746102322587
Variance = 2.746768940136535E-002 +/- 2.585778421457157E-006
PT norm = 1.657528459363998E-002 +/- 2.836281793465755E-007
PT2 = -2.336146517870987E-003 +/- 1.543343601068239E-007
rPT2 = -2.335504861126805E-003 +/- 1.542919699218488E-007
E+PT2 = -14.3769463787766 +/- 1.543343601068239E-007
E+rPT2 = -14.3769457371199 +/- 1.542919699218488E-007
* State 9
< S^2 > = -1.604772267314966E-015
E = -14.3745428157136
Variance = 2.867352544910187E-002 +/- 2.966169393036570E-006
PT norm = 1.669012346578973E-002 +/- 3.289262372448217E-007
PT2 = -2.404793950865372E-003 +/- 1.789480103757608E-007
rPT2 = -2.404124257480168E-003 +/- 1.788981764601353E-007
E+PT2 = -14.3769476096644 +/- 1.789480103757608E-007
E+rPT2 = -14.3769469399710 +/- 1.788981764601353E-007
* State 10
< S^2 > = 5.440480363195652E-015
E = -14.3744172834504
Variance = 3.024241278372717E-002 +/- 2.362900451792335E-006
PT norm = 1.718736127232302E-002 +/- 2.479623988264731E-007
PT2 = -2.526894024868280E-003 +/- 1.399492328076086E-007
rPT2 = -2.526147787202306E-003 +/- 1.399079032592312E-007
E+PT2 = -14.3769441774752 +/- 1.399492328076086E-007
E+rPT2 = -14.3769434312376 +/- 1.399079032592312E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.194187938600972 5.28412502022902
Delta E = 0.194340657484751 5.28828071435016
Delta E = 0.194493673122151 5.29244448355177
Delta E = 0.248446157393772 6.76056693285077
Delta E = 0.262268360591987 7.13668838653415
Delta E = 0.262647380302591 7.14700204221426
Delta E = 0.275023949984188 7.48378578887900
Delta E = 0.275091366529360 7.48562028722984
Delta E = 0.275216898792548 7.48903619543475
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193985009851878 5.27860304554749
Delta E = 0.193981818769904 5.27851621175018
Delta E = 0.193956790704539 5.27783516313638
Delta E = 0.249308699886031 6.78403791872760
Delta E = 0.261534347603787 7.11671486797236
Delta E = 0.261508461063403 7.11601045905430
Delta E = 0.274969426860573 7.48230213853617
Delta E = 0.274968195972749 7.48226864435939
Delta E = 0.274971628161935 7.48236203902068
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193985140726034 5.27860660681605
Delta E = 0.193982051345617 5.27852254046015
Delta E = 0.193957193250095 5.27784611696317
Delta E = 0.249308172341803 6.78402356351239
Delta E = 0.261535113813393 7.11673571760588
Delta E = 0.261509543672965 7.11603991837250
Delta E = 0.274969312492703 7.48229902642671
Delta E = 0.274968109641521 7.48226629516610
Delta E = 0.274971618374988 7.48236177270417
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6619623643509
Vee = 4.39999040684735
Vecp = 0.000000000000000E+000
T = 14.6123377752606
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0493383697811
Vee = 4.18141706082823
Vecp = 0.000000000000000E+000
T = 14.4124750653110
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0491370399233
Vee = 4.18144144784491
Vecp = 0.000000000000000E+000
T = 14.4124020673203
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0487137398701
Vee = 4.18129040023226
Vecp = 0.000000000000000E+000
T = 14.4122828305171
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.5019611024141
Vee = 3.73235482268059
Vecp = 0.000000000000000E+000
T = 14.3684182548843
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8364520938970
Vee = 4.08804040306766
Vecp = 0.000000000000000E+000
T = 14.3610458691784
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8351431658225
Vee = 4.08905023265070
Vecp = 0.000000000000000E+000
T = 14.3591061312315
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.3938169065441
Vee = 3.69040798576021
Vecp = 0.000000000000000E+000
T = 14.3287986885252
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.3942083783820
Vee = 3.69097063905965
Vecp = 0.000000000000000E+000
T = 14.3286949236088
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.3943004431547
Vee = 3.69145184892877
Vecp = 0.000000000000000E+000
T = 14.3284313107756
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0043 -14.65175212
-0.0073 -14.65167885
-0.0158 -14.65147972
-0.0001 -14.61776022
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0046 -14.45766952 0.19408260 5.28125853
-0.0084 -14.45754646 0.19413239 5.28261344
-0.0157 -14.45722429 0.19425543 5.28596156
-0.0750 -14.45774674 0.16001348 4.35419034
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0050 -14.45761056 0.19414156 5.28286291
-0.0088 -14.45753231 0.19414653 5.28299829
-0.0136 -14.45792630 0.19355341 5.26685868
-0.0707 -14.45772634 0.16003388 4.35474549
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0050 -14.45769970 0.19405241 5.28043711
-0.0096 -14.45756850 0.19411035 5.28201372
-0.0142 -14.45781004 0.19366968 5.27002244
-0.0762 -14.45718083 0.16057939 4.36958953
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0034 -14.40248849 0.24926363 6.78281148
-0.0061 -14.40265777 0.24902108 6.77621133
-0.0108 -14.40269764 0.24878208 6.76970785
-0.0517 -14.40181275 0.21594748 5.87623252
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0053 -14.39033237 0.26141975 7.11359641
-0.0075 -14.39053102 0.26114782 7.10619696
-0.0110 -14.39879477 0.25268495 6.87591027
-0.0436 -14.38947289 0.22828734 6.21201725
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0059 -14.39040059 0.26135152 7.11173988
-0.0079 -14.39056357 0.26111528 7.10531145
-0.0111 -14.40002578 0.25145394 6.84241290
-0.0516 -14.38778270 0.22997753 6.25800968
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0042 -14.37709396 0.27465816 7.47383204
-0.0073 -14.37714005 0.27453880 7.47058415
-0.0119 -14.37730301 0.27417671 7.46073114
-0.0500 -14.37590666 0.24185356 6.58117319
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0042 -14.37720196 0.27455015 7.47089310
-0.0072 -14.37720235 0.27447650 7.46888890
-0.0314 -14.37403338 0.27744634 7.54970233
-0.0060 -14.35028216 0.26747806 7.27845164
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0045 -14.37710578 0.27464634 7.47351046
-0.0073 -14.37727231 0.27440654 7.46698509
-0.0369 -14.37428549 0.27719423 7.54284207
-0.0200 -14.36632942 0.25143081 6.84178348
=========== =================== =================== ===================
* Number of unique alpha determinants 776
* Number of unique beta determinants 776
.. >>>>> [ RES MEM : 2.793297 GB ] [ VIRT MEM : 5.642879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.971339 s ] [ CPU TIME: 2974.579986 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 17145
* Number of threads for diagonalization 28
* Memory(Gb) 0.2547887451946735
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6488170054 0.000086 0.273E-03 -14.4552988853 0.000013 0.233E-03 -14.4549474784 0.000022 0.259E-03 -14.4529670922 0.000138 0.514E-01 -14.3990685586 0.000162 0.600E-03 -14.3861719204 0.000150 0.491E-03 -14.3858124139 0.000289 0.772E-03 -14.3738806283 0.000053 0.357E-03 -14.3738249563 0.000050 0.285E-03 -14.3735547172 0.000083 0.147E-02
1 -14.6506735156 0.000010 0.486E-04 -14.4566273316 0.000002 0.179E-03 -14.4565186515 0.000081 0.243E-02 -14.4016641780 0.000025 0.248E-02 -14.3887004165 0.000011 0.545E-03 -14.3757299090 0.000014 0.105E-02 -14.3756810936 0.000012 0.102E-02 -14.3756459108 0.000082 0.859E-02 -14.3543884094 0.001762 0.287E+00 -14.3586837732 0.232952 0.355E+02
2 -14.6507924906 0.000002 0.636E-05 -14.4566942477 0.000001 0.140E-03 -14.4565991713 0.000009 0.191E-02 -14.4018348978 0.000008 0.133E-02 -14.3888478920 0.000006 0.103E-02 -14.3758320927 0.000004 0.740E-03 -14.3757734098 0.000002 0.471E-03 -14.3757529243 0.000032 0.375E-02 -14.3677927072 0.000321 0.607E-01 -14.3625838100 0.048300 0.839E+01
3 -14.6508148692 0.000000 0.142E-05 -14.4567085297 0.000000 0.518E-04 -14.4566289012 0.000001 0.377E-02 -14.4018665020 0.000001 0.124E-03 -14.3888802928 0.000001 0.197E-03 -14.3758508663 0.000001 0.898E-04 -14.3757916271 0.000003 0.422E-03 -14.3757875336 0.000002 0.271E-03 -14.3687456018 0.000032 0.184E-02 -14.3663745844 0.001172 0.114E+00
4 -14.6508198013 0.000000 0.571E-06 -14.4567119357 0.000000 0.483E-04 -14.4566324634 0.000001 0.363E-02 -14.4018746405 0.000000 0.359E-04 -14.3889010069 0.000001 0.723E-04 -14.3758590483 0.000000 0.341E-04 -14.3758020434 0.000001 0.534E-04 -14.3757938598 0.000000 0.601E-04 -14.3691605901 0.000165 0.974E-02 -14.3688199427 0.000072 0.341E-02
5 -14.6508219922 0.000000 0.168E-06 -14.4567126273 0.000000 0.455E-04 -14.4566335322 0.000001 0.367E-02 -14.4018796050 0.000000 0.955E-06 -14.3889128942 0.000000 0.812E-05 -14.3758624746 0.000000 0.155E-04 -14.3758055653 0.000000 0.164E-04 -14.3757963935 0.000000 0.316E-05 -14.3694701193 0.000047 0.159E-02 -14.3689920955 0.000008 0.267E-03
6 -14.6508228718 0.000000 0.641E-07 -14.4567128369 0.000000 0.444E-04 -14.4566340636 0.000001 0.372E-02 -14.4018824772 0.000000 0.409E-06 -14.3889170926 0.000000 0.264E-05 -14.3758638559 0.000000 0.438E-05 -14.3758069100 0.000000 0.195E-05 -14.3757972368 0.000000 0.186E-05 -14.3695684836 0.000020 0.263E-03 -14.3690574814 0.000003 0.574E-04
7 -14.6508231230 0.000000 0.262E-07 -14.4567129353 0.000000 0.444E-04 -14.4566343660 0.000001 0.375E-02 -14.4018832377 0.000000 0.242E-06 -14.3889183228 0.000000 0.222E-05 -14.3758644276 0.000000 0.243E-06 -14.3758073749 0.000000 0.963E-06 -14.3757975125 0.000000 0.273E-06 -14.3696169014 0.000010 0.527E-04 -14.3690764144 0.000001 0.116E-04
8 -14.6508232103 0.000000 0.141E-07 -14.4567129815 0.000000 0.443E-04 -14.4566346077 0.000001 0.377E-02 -14.4018834784 0.000000 0.580E-07 -14.3889187613 0.000000 0.209E-05 -14.3758646568 0.000000 0.418E-06 -14.3758075897 0.000000 0.749E-07 -14.3757976431 0.000000 0.208E-06 -14.3696365843 0.000004 0.786E-05 -14.3690831549 0.000001 0.179E-05
9 -14.6508232371 0.000000 0.108E-07 -14.4567130008 0.000000 0.447E-04 -14.4566348378 0.000001 0.379E-02 -14.4018835685 0.000000 0.397E-07 -14.3889189236 0.000000 0.205E-05 -14.3758647763 0.000000 0.134E-06 -14.3758077183 0.000000 0.952E-07 -14.3757977213 0.000000 0.230E-06 -14.3696431065 0.000002 0.302E-04 -14.3690853072 0.000000 0.465E-05
10 -12.7491831880 0.163076 0.167E+06 -12.9118152038 0.374546 0.161E+06 -12.7729627002 0.528833 0.161E+06 -12.7838518351 0.489993 0.145E+06 -14.6505300463 0.000093 0.667E-02 -13.2529371459 0.524694 0.773E+05 -14.4543882591 0.005480 0.666E+01 -14.4565780603 0.000091 0.377E-01 -14.4527462703 0.003936 0.111E+01 -13.4161987426 0.485215 0.828E+05
11 -12.3268498878 0.206641 0.205E+06 -12.1844122124 0.468044 0.216E+06 -12.3673490670 0.330418 0.210E+06 -12.4336647031 0.449682 0.187E+06 -12.4661341125 0.535326 0.204E+06 -12.5537141920 0.421730 0.138E+06 -14.6506612505 0.000057 0.248E-02 -12.9210401529 0.491657 0.138E+06 -13.0343930500 0.444208 0.124E+06 -13.2841100712 0.469799 0.105E+06
12 -12.1052813424 0.213115 0.230E+06 -12.2031699910 0.422617 0.218E+06 -12.1337692609 0.390257 0.234E+06 -12.4335979274 0.416399 0.210E+06 -12.3939549702 0.527851 0.214E+06 -12.4326703230 0.534342 0.214E+06 -12.8153002591 0.483100 0.145E+06 -14.6505374071 0.000092 0.601E-02 -12.8511734383 0.496712 0.140E+06 -13.0929507649 0.589027 0.130E+06
13 -12.0386707524 0.224775 0.236E+06 -12.0756954892 0.405694 0.236E+06 -12.1383994509 0.432586 0.238E+06 -12.3819290488 0.362834 0.210E+06 -12.3449065603 0.539418 0.222E+06 -12.3914348930 0.474213 0.230E+06 -12.6719770253 0.515036 0.157E+06 -12.7717334724 0.502636 0.146E+06 -14.6505786756 0.000081 0.365E-02 -12.9146036186 0.415012 0.114E+06
14 -11.9796762232 0.232473 0.243E+06 -12.0410922037 0.435656 0.256E+06 -12.0561565025 0.467790 0.243E+06 -12.3817637350 0.322748 0.199E+06 -12.3289592645 0.541252 0.228E+06 -12.4401093113 0.448026 0.222E+06 -12.6668968659 0.456961 0.156E+06 -12.7221349847 0.537084 0.152E+06 -12.7908057383 0.559384 0.153E+06 -14.6487284712 0.000698 0.488E-01
1 -14.6508415859 0.000011 0.731E-03 -14.4566711924 0.000004 0.704E-02 -14.4565061811 0.000649 0.130E+00 -14.4567958581 0.000471 0.524E+01 -14.4018674209 0.000032 0.906E-02 -14.3889238636 0.000049 0.892E-02 -14.3886591598 0.000267 0.943E-01 -14.3758248608 0.000071 0.230E+00 -14.3758083442 0.000329 0.461E+00 -14.3711162781 0.009557 0.439E+01
2 -14.6508489290 0.000009 0.743E-03 -14.4566728383 0.000003 0.789E-02 -14.4565540490 0.000569 0.131E+00 -14.4592268556 0.000702 0.372E+01 -14.4018751529 0.000022 0.818E-02 -14.3889385953 0.000031 0.699E-02 -14.3886800024 0.000236 0.843E-01 -14.3758910153 0.000096 0.243E+00 -14.3759656338 0.000290 0.431E+00 -14.3717401718 0.004508 0.328E+01
3 -14.6508513090 0.000009 0.736E-03 -14.4566732323 0.000003 0.839E-02 -14.4565474551 0.000482 0.145E+00 -14.4597516404 0.000466 0.367E+01 -14.4018810667 0.000015 0.670E-02 -14.3889515284 0.000028 0.636E-02 -14.3886906048 0.000206 0.736E-01 -14.3759108474 0.000061 0.281E+00 -14.3760182993 0.000218 0.465E+00 -14.3729253687 0.004950 0.359E+01
4 -14.6508527897 0.000008 0.741E-03 -14.4566734588 0.000003 0.826E-02 -14.4565497927 0.000454 0.133E+00 -14.4598226433 0.000386 0.369E+01 -14.4018843285 0.000012 0.658E-02 -14.3889587275 0.000030 0.683E-02 -14.3887050493 0.000204 0.712E-01 -14.3759159743 0.000047 0.297E+00 -14.3760326244 0.000207 0.476E+00 -14.3732655647 0.004803 0.371E+01
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7 -14.7833847736 0.132418 0.208E+01 -14.6508589225 0.000008 0.106E-02 -14.4819582222 0.067432 0.406E+01 -14.4583697684 0.003936 0.417E+01 -14.4570387404 0.004302 0.160E+01 -14.4566744432 0.000001 0.151E-02 -14.4394386098 0.068684 0.171E+02 -14.4028081670 0.243284 0.458E+02 -14.4309042400 0.353003 0.723E+02 -14.4035755212 0.017030 0.404E+01
8 -14.7833036997 0.132268 0.208E+01 -14.6508588894 0.000008 0.106E-02 -14.4819569694 0.067216 0.406E+01 -14.4583490085 0.003984 0.417E+01 -14.4570595715 0.004286 0.162E+01 -14.4566744659 0.000001 0.150E-02 -14.4394988765 0.068611 0.171E+02 -14.4022808375 0.241813 0.458E+02 -14.4310892098 0.354870 0.725E+02 -14.4035632731 0.016915 0.401E+01
9 -14.7831877746 0.132278 0.209E+01 -14.6508587820 0.000008 0.106E-02 -14.4817605784 0.067012 0.406E+01 -14.4583029097 0.004067 0.417E+01 -14.4570788037 0.004265 0.164E+01 -14.4566744548 0.000001 0.150E-02 -14.4395412876 0.068441 0.171E+02 -14.4020295030 0.240552 0.456E+02 -14.4311668110 0.357447 0.728E+02 -14.4035436338 0.016753 0.397E+01
10 -14.7832826939 0.132285 0.208E+01 -14.6508588703 0.000008 0.106E-02 -14.4817338807 0.066989 0.407E+01 -14.4582872109 0.004099 0.418E+01 -14.4570845044 0.004254 0.165E+01 -14.4566744616 0.000001 0.150E-02 -14.4395383140 0.068136 0.171E+02 -14.4019736774 0.240141 0.456E+02 -14.4312042536 0.358628 0.729E+02 -14.4035348054 0.016681 0.394E+01
11 -14.7834705297 0.132344 0.208E+01 -14.6508588564 0.000008 0.106E-02 -14.4817265677 0.066821 0.407E+01 -14.4582761055 0.004137 0.417E+01 -14.4570956740 0.004239 0.166E+01 -14.4566744755 0.000001 0.150E-02 -14.4396336577 0.067933 0.171E+02 -14.4018951235 0.239428 0.455E+02 -14.4312542924 0.359872 0.730E+02 -14.4035253374 0.016593 0.392E+01
12 -14.7834676728 0.132312 0.208E+01 -14.6508588963 0.000008 0.106E-02 -14.4820737335 0.066714 0.405E+01 -14.4582527812 0.004198 0.417E+01 -14.4571098501 0.004230 0.167E+01 -14.4566744688 0.000001 0.150E-02 -14.4397906880 0.067689 0.171E+02 -14.4018572917 0.239159 0.455E+02 -14.4313819907 0.360828 0.731E+02 -14.4035199185 0.016522 0.390E+01
13 -14.7835216397 0.132262 0.208E+01 -14.6508589079 0.000008 0.106E-02 -14.4820046379 0.066709 0.406E+01 -14.4582265917 0.004262 0.417E+01 -14.4571212676 0.004217 0.169E+01 -14.4566744726 0.000001 0.150E-02 -14.4397651300 0.067709 0.171E+02 -14.4018095205 0.238899 0.455E+02 -14.4314701148 0.361622 0.732E+02 -14.4035127552 0.016446 0.388E+01
14 -14.7834067780 0.132232 0.208E+01 -14.6508588877 0.000008 0.106E-02 -14.4821158472 0.066642 0.405E+01 -14.4582111205 0.004307 0.417E+01 -14.4571319116 0.004203 0.170E+01 -14.4566744457 0.000001 0.150E-02 -14.4398165995 0.067183 0.171E+02 -14.4014923514 0.238427 0.456E+02 -14.4315365672 0.363199 0.733E+02 -14.4035010372 0.016315 0.384E+01
1 -14.7792955627 0.121062 0.213E+01 -14.6508604942 0.000006 0.921E-03 -14.4636635112 0.067230 0.501E+01 -14.4560837750 0.004590 0.933E+00 -14.4602655510 0.000077 0.365E+01 -14.4566723497 0.000002 0.152E-02 -14.4003995663 0.073810 0.127E+02 -14.4637973679 0.063228 0.106E+02 -14.4021277104 0.063060 0.119E+02 -14.4034405090 0.305363 0.579E+02
2 -14.7792023230 0.119014 0.213E+01 -14.6508603547 0.000006 0.920E-03 -14.4639027062 0.070709 0.518E+01 -14.4560793343 0.004933 0.863E+00 -14.4602755698 0.000079 0.366E+01 -14.4566723590 0.000002 0.153E-02 -14.4051315987 0.100087 0.142E+02 -14.4620986927 0.075467 0.110E+02 -14.4024612661 0.145547 0.227E+02 -14.4026154172 0.229846 0.363E+02
3 -14.7790585920 0.118740 0.213E+01 -14.6508604557 0.000006 0.920E-03 -14.4647635108 0.070167 0.502E+01 -14.4561008291 0.005018 0.848E+00 -14.4602768799 0.000078 0.366E+01 -14.4566724055 0.000002 0.153E-02 -14.4058902040 0.102550 0.144E+02 -14.4617885592 0.076831 0.111E+02 -14.4027918375 0.172489 0.257E+02 -14.4027722852 0.206000 0.311E+02
4 -14.7790777525 0.118439 0.213E+01 -14.6508605143 0.000006 0.920E-03 -14.4650810692 0.069721 0.497E+01 -14.4561122535 0.005031 0.845E+00 -14.4602771029 0.000077 0.366E+01 -14.4566724551 0.000002 0.153E-02 -14.4061652095 0.102576 0.145E+02 -14.4616947163 0.076154 0.112E+02 -14.4028842815 0.177852 0.264E+02 -14.4028125710 0.202094 0.303E+02
5 -14.7789131958 0.118233 0.213E+01 -14.6508605019 0.000006 0.920E-03 -14.4650265099 0.069373 0.498E+01 -14.4561235617 0.005046 0.845E+00 -14.4602750419 0.000077 0.366E+01 -14.4566724350 0.000002 0.153E-02 -14.4061388013 0.102338 0.145E+02 -14.4617037165 0.075768 0.111E+02 -14.4029707928 0.180552 0.266E+02 -14.4028713860 0.199501 0.298E+02
6 -14.7789729645 0.118133 0.213E+01 -14.6508605806 0.000006 0.920E-03 -14.4649924682 0.069142 0.499E+01 -14.4561277066 0.005053 0.845E+00 -14.4602751235 0.000076 0.366E+01 -14.4566724348 0.000002 0.153E-02 -14.4062814736 0.102293 0.145E+02 -14.4615220416 0.075050 0.112E+02 -14.4030307589 0.182775 0.269E+02 -14.4029117483 0.198047 0.295E+02
7 -14.7790969764 0.118082 0.213E+01 -14.6508606442 0.000006 0.920E-03 -14.4651161210 0.068992 0.497E+01 -14.4561382848 0.005065 0.844E+00 -14.4602763928 0.000076 0.366E+01 -14.4566724370 0.000002 0.153E-02 -14.4063480493 0.102452 0.145E+02 -14.4613679504 0.074736 0.113E+02 -14.4030839936 0.184667 0.272E+02 -14.4029504238 0.196879 0.293E+02
8 -14.7791609883 0.117986 0.213E+01 -14.6508606532 0.000006 0.920E-03 -14.4651618523 0.068649 0.496E+01 -14.4561475715 0.005074 0.843E+00 -14.4602779535 0.000076 0.366E+01 -14.4566724393 0.000002 0.153E-02 -14.4063532675 0.102552 0.145E+02 -14.4614370026 0.074573 0.113E+02 -14.4030992219 0.185716 0.273E+02 -14.4029563974 0.195983 0.291E+02
9 -14.7791929348 0.117993 0.213E+01 -14.6508606163 0.000006 0.920E-03 -14.4651193020 0.068560 0.497E+01 -14.4561575079 0.005062 0.841E+00 -14.4602774524 0.000076 0.366E+01 -14.4566724215 0.000002 0.153E-02 -14.4062484102 0.102721 0.146E+02 -14.4614771130 0.074203 0.112E+02 -14.4031373891 0.187306 0.275E+02 -14.4029751228 0.194972 0.290E+02
10 -14.7792957599 0.117984 0.213E+01 -14.6508605548 0.000006 0.920E-03 -14.4651696416 0.068470 0.496E+01 -14.4561703222 0.005057 0.839E+00 -14.4602769212 0.000075 0.366E+01 -14.4566724386 0.000002 0.152E-02 -14.4062887987 0.102837 0.146E+02 -14.4614750471 0.073925 0.112E+02 -14.4031600712 0.188356 0.277E+02 -14.4029875752 0.194399 0.289E+02
11 -14.7792722861 0.117967 0.213E+01 -14.6508604713 0.000006 0.920E-03 -14.4650864308 0.068375 0.497E+01 -14.4561709250 0.005056 0.838E+00 -14.4602753746 0.000075 0.366E+01 -14.4566724179 0.000002 0.152E-02 -14.4062684708 0.102965 0.146E+02 -14.4615103115 0.073720 0.112E+02 -14.4031858258 0.189168 0.278E+02 -14.4030098291 0.193954 0.288E+02
12 -14.7791634791 0.117898 0.213E+01 -14.6508604265 0.000006 0.920E-03 -14.4650961372 0.068302 0.497E+01 -14.4561681235 0.005056 0.839E+00 -14.4602759291 0.000075 0.366E+01 -14.4566724169 0.000002 0.152E-02 -14.4063062068 0.103087 0.146E+02 -14.4614798969 0.073628 0.112E+02 -14.4031855808 0.189856 0.279E+02 -14.4029993262 0.193316 0.287E+02
13 -14.7791847501 0.117912 0.213E+01 -14.6508604537 0.000006 0.920E-03 -14.4650791164 0.068159 0.497E+01 -14.4561776588 0.005055 0.839E+00 -14.4602760652 0.000075 0.366E+01 -14.4566724331 0.000002 0.152E-02 -14.4062577325 0.103101 0.147E+02 -14.4615237345 0.073484 0.112E+02 -14.4031940782 0.190851 0.280E+02 -14.4029991346 0.192609 0.286E+02
14 -14.7792434681 0.117936 0.213E+01 -14.6508604129 0.000006 0.920E-03 -14.4650645136 0.068099 0.497E+01 -14.4561788477 0.005052 0.838E+00 -14.4602766277 0.000075 0.366E+01 -14.4566724560 0.000002 0.152E-02 -14.4062740790 0.103095 0.147E+02 -14.4614916069 0.073324 0.112E+02 -14.4032008917 0.191950 0.282E+02 -14.4029918200 0.191686 0.285E+02
1 -14.7754418228 0.111749 0.218E+01 -14.6508600085 0.000004 0.867E-03 -14.4428629994 0.108318 0.293E+02 -14.4620298995 0.005126 0.352E+01 -14.4663029572 0.015024 0.141E+01 -14.4566706783 0.000010 0.478E-02 -14.4566306930 0.059881 0.475E+01 -14.4214454504 0.241466 0.112E+02 -14.4018844001 0.000230 0.496E-01 -14.3887100110 0.011128 0.178E+01
2 -14.7752078563 0.110859 0.218E+01 -14.6508601336 0.000004 0.867E-03 -14.4434542263 0.113330 0.289E+02 -14.4624815544 0.007279 0.327E+01 -14.4658783176 0.014994 0.153E+01 -14.4566699713 0.000010 0.463E-02 -14.4575596770 0.070196 0.486E+01 -14.4285090584 0.346369 0.188E+02 -14.4018784295 0.000181 0.406E-01 -14.3883613702 0.006763 0.112E+01
3 -14.7753289596 0.110464 0.218E+01 -14.6508602300 0.000004 0.867E-03 -14.4434936262 0.113857 0.288E+02 -14.4627461712 0.007929 0.318E+01 -14.4658299770 0.014479 0.156E+01 -14.4566699099 0.000010 0.459E-02 -14.4577726025 0.071131 0.483E+01 -14.4297695244 0.360853 0.200E+02 -14.4018773347 0.000177 0.398E-01 -14.3883045001 0.006128 0.103E+01
4 -14.7754054994 0.110178 0.218E+01 -14.6508603070 0.000004 0.867E-03 -14.4434935654 0.113950 0.288E+02 -14.4628417357 0.008226 0.314E+01 -14.4657163678 0.014095 0.158E+01 -14.4566698113 0.000010 0.458E-02 -14.4577054110 0.070847 0.483E+01 -14.4297716053 0.363173 0.202E+02 -14.4018773244 0.000176 0.396E-01 -14.3882908492 0.005968 0.101E+01
5 -14.7753435580 0.109955 0.218E+01 -14.6508603845 0.000004 0.867E-03 -14.4435543623 0.114218 0.288E+02 -14.4628850676 0.008345 0.313E+01 -14.4656568357 0.013770 0.159E+01 -14.4566697836 0.000010 0.458E-02 -14.4575808236 0.070439 0.486E+01 -14.4297070976 0.363888 0.203E+02 -14.4018773733 0.000177 0.397E-01 -14.3882816557 0.005952 0.101E+01
6 -14.7754767038 0.109864 0.218E+01 -14.6508603509 0.000004 0.867E-03 -14.4436625134 0.114475 0.288E+02 -14.4629627232 0.008573 0.310E+01 -14.4656046050 0.013521 0.160E+01 -14.4566699401 0.000010 0.455E-02 -14.4574310457 0.070126 0.490E+01 -14.4296421485 0.364510 0.204E+02 -14.4018777889 0.000177 0.397E-01 -14.3882801208 0.005942 0.101E+01
7 -14.7755140148 0.109849 0.218E+01 -14.6508603459 0.000004 0.867E-03 -14.4436110282 0.114618 0.288E+02 -14.4630414980 0.008758 0.308E+01 -14.4655658734 0.013298 0.161E+01 -14.4566699511 0.000010 0.453E-02 -14.4573876190 0.069909 0.491E+01 -14.4295707496 0.364939 0.205E+02 -14.4018779838 0.000176 0.396E-01 -14.3882791242 0.005917 0.100E+01
8 -14.7754146663 0.109830 0.218E+01 -14.6508603061 0.000004 0.867E-03 -14.4436398066 0.114533 0.288E+02 -14.4630814306 0.008878 0.307E+01 -14.4655361491 0.013195 0.161E+01 -14.4566699825 0.000010 0.453E-02 -14.4573403893 0.069866 0.492E+01 -14.4296179715 0.365220 0.205E+02 -14.4018784563 0.000176 0.397E-01 -14.3882822626 0.005934 0.101E+01
9 -14.7754130481 0.109802 0.218E+01 -14.6508603416 0.000004 0.867E-03 -14.4437190495 0.114461 0.288E+02 -14.4631440450 0.009102 0.305E+01 -14.4654770320 0.013048 0.162E+01 -14.4566699788 0.000010 0.451E-02 -14.4572991169 0.069789 0.493E+01 -14.4295533055 0.365287 0.205E+02 -14.4018785479 0.000176 0.397E-01 -14.3882806920 0.005947 0.101E+01
10 -14.7753101900 0.109768 0.218E+01 -14.6508602948 0.000004 0.867E-03 -14.4436839593 0.114403 0.288E+02 -14.4632081112 0.009254 0.303E+01 -14.4654531771 0.012936 0.163E+01 -14.4566699753 0.000010 0.450E-02 -14.4573003898 0.069736 0.492E+01 -14.4295050645 0.365365 0.206E+02 -14.4018784590 0.000177 0.398E-01 -14.3882779707 0.005968 0.101E+01
11 -14.7753768159 0.109721 0.218E+01 -14.6508602468 0.000004 0.867E-03 -14.4437033782 0.114373 0.288E+02 -14.4632829466 0.009524 0.301E+01 -14.4653638375 0.012744 0.165E+01 -14.4566699956 0.000010 0.449E-02 -14.4571927443 0.069632 0.494E+01 -14.4294597628 0.365453 0.206E+02 -14.4018787053 0.000178 0.400E-01 -14.3882754365 0.005987 0.102E+01
12 -14.7753723752 0.109693 0.218E+01 -14.6508602022 0.000004 0.867E-03 -14.4436082536 0.114288 0.288E+02 -14.4634039895 0.009810 0.298E+01 -14.4653202872 0.012540 0.166E+01 -14.4566699913 0.000010 0.447E-02 -14.4571863269 0.069492 0.494E+01 -14.4295115262 0.365587 0.206E+02 -14.4018783430 0.000178 0.400E-01 -14.3882712320 0.005991 0.102E+01
13 -14.7753437261 0.109666 0.218E+01 -14.6508602172 0.000004 0.867E-03 -14.4435787724 0.114282 0.288E+02 -14.4634617545 0.009988 0.297E+01 -14.4652876094 0.012405 0.167E+01 -14.4566699828 0.000010 0.446E-02 -14.4571666612 0.069446 0.494E+01 -14.4295136685 0.365678 0.206E+02 -14.4018782582 0.000178 0.401E-01 -14.3882703456 0.006023 0.102E+01
14 -14.7753035043 0.109658 0.218E+01 -14.6508601697 0.000004 0.867E-03 -14.4435450938 0.114213 0.288E+02 -14.4635786412 0.010294 0.294E+01 -14.4652282530 0.012185 0.168E+01 -14.4566699868 0.000010 0.445E-02 -14.4571962958 0.069365 0.492E+01 -14.4294961223 0.365725 0.206E+02 -14.4018781761 0.000178 0.401E-01 -14.3882696851 0.006043 0.103E+01
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.031223 GB ] [ VIRT MEM : 5.900623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.753692 s ] [ CPU TIME: 4732.273738 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.814236 GB ] [ VIRT MEM : 5.686329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.759020 s ] [ CPU TIME: 4732.422983 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 80
* Number of determinants 17145
* Number of threads for diagonalization 28
* Memory(Gb) 0.5361488945782185
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6508212589 0.000001 0.950E-06 -14.4566874778 0.000011 0.237E-03 -14.4566005546 0.000042 0.913E-03 -14.4564756371 0.000632 0.147E-01 -14.4018419486 0.000123 0.130E-01 -14.3883053584 0.005604 0.721E+00 -14.3846126354 0.203705 0.273E+02 -14.3659654000 0.117972 0.188E+02 -14.3346879177 0.007244 0.604E+00 -14.3339705494 0.008161 0.573E+00
1 -14.6508230932 0.000000 0.387E-07 -14.4567097978 0.000003 0.222E-03 -14.4566449080 0.000002 0.113E-03 -14.4564969258 0.000050 0.435E-02 -14.4018691216 0.000019 0.339E-02 -14.3884899913 0.001164 0.216E+00 -14.3748443614 0.044267 0.808E+01 -14.3697774130 0.003852 0.616E+00 -14.3704657143 0.024303 0.450E+01 -14.3673922088 0.038161 0.685E+01
2 -14.6508232274 0.000000 0.621E-08 -14.4567134871 0.000000 0.234E-05 -14.4566473409 0.000000 0.973E-06 -14.4565135837 0.000003 0.834E-04 -14.4018808562 0.000001 0.733E-04 -14.3887461761 0.000032 0.355E-02 -14.3865127461 0.000318 0.120E-01 -14.3739115589 0.000752 0.981E-01 -14.3733893763 0.000332 0.128E-01 -14.3730148077 0.000353 0.255E-01
3 -14.6508232503 0.000000 0.179E-08 -14.4567141499 0.000000 0.148E-06 -14.4566477353 0.000000 0.750E-07 -14.4565199379 0.000001 0.446E-05 -14.4018825347 0.000000 0.491E-05 -14.3887949665 0.000006 0.194E-03 -14.3884875082 0.000043 0.348E-03 -14.3747644813 0.000183 0.161E-01 -14.3745136852 0.000199 0.877E-03 -14.3742962206 0.000128 0.100E-02
4 -14.6508232569 0.000000 0.558E-09 -14.4567143972 0.000000 0.353E-07 -14.4566478874 0.000000 0.207E-07 -14.4565221549 0.000000 0.388E-06 -14.4018831447 0.000000 0.498E-06 -14.3888160127 0.000005 0.313E-04 -14.3887542461 0.000021 0.139E-03 -14.3752579166 0.000087 0.472E-02 -14.3752089837 0.000162 0.522E-03 -14.3750744791 0.000054 0.357E-03
5 -14.6508232593 0.000000 0.165E-09 -14.4567145092 0.000000 0.110E-07 -14.4566479553 0.000000 0.621E-08 -14.4565230455 0.000000 0.124E-06 -14.4018834507 0.000000 0.107E-06 -14.3888677186 0.000012 0.486E-04 -14.3888073037 0.000002 0.558E-05 -14.3755841063 0.000093 0.261E-03 -14.3755674669 0.000052 0.184E-02 -14.3754814005 0.000036 0.130E-03
6 -14.6508232600 0.000000 0.480E-10 -14.4567145461 0.000000 0.274E-08 -14.4566479772 0.000000 0.159E-08 -14.4565233892 0.000000 0.365E-07 -14.4018835598 0.000000 0.141E-07 -14.3889145406 0.000005 0.134E-04 -14.3888137999 0.000001 0.480E-06 -14.3757424706 0.000055 0.304E-03 -14.3757038421 0.000022 0.125E-03 -14.3756570720 0.000021 0.174E-03
7 -14.6508232603 0.000000 0.129E-10 -14.4567145568 0.000000 0.749E-09 -14.4566479834 0.000000 0.434E-09 -14.4565235003 0.000000 0.946E-08 -14.4018835935 0.000000 0.625E-08 -14.3889285920 0.000002 0.401E-05 -14.3888152120 0.000000 0.152E-06 -14.3758078046 0.000029 0.707E-04 -14.3757574880 0.000011 0.387E-04 -14.3757372801 0.000016 0.169E-03
8 -14.6508232603 0.000000 0.329E-11 -14.4567145602 0.000000 0.304E-09 -14.4566479853 0.000000 0.179E-09 -14.4565235363 0.000000 0.322E-08 -14.4018836074 0.000000 0.426E-08 -14.3889324430 0.000001 0.105E-05 -14.3888156626 0.000000 0.712E-07 -14.3758428215 0.000010 0.324E-04 -14.3757834980 0.000005 0.286E-04 -14.3757812438 0.000010 0.732E-04
9 -14.6508232603 0.000000 0.842E-12 -14.4567145618 0.000000 0.968E-10 -14.4566479862 0.000000 0.593E-10 -14.4565235480 0.000000 0.123E-08 -14.4018836140 0.000000 0.216E-08 -14.3889341556 0.000000 0.228E-06 -14.3888158235 0.000000 0.494E-07 -14.3758585874 0.000003 0.764E-05 -14.3757993952 0.000004 0.637E-05 -14.3757932532 0.000002 0.123E-04
10 -14.6508232603 0.000000 0.235E-12 -14.4567145622 0.000000 0.205E-10 -14.4566479865 0.000000 0.125E-10 -14.4565235518 0.000000 0.247E-09 -14.4018836165 0.000000 0.315E-09 -14.3889346449 0.000000 0.369E-07 -14.3888158724 0.000000 0.371E-08 -14.3758632091 0.000001 0.684E-06 -14.3758047673 0.000001 0.213E-05 -14.3757966109 0.000001 0.182E-05
11 -14.6508232603 0.000000 0.594E-13 -14.4567145623 0.000000 0.417E-11 -14.4566479866 0.000000 0.272E-11 -14.4565235528 0.000000 0.500E-10 -14.4018836171 0.000000 0.352E-10 -14.3889347702 0.000000 0.207E-07 -14.3888158845 0.000000 0.109E-08 -14.3758641494 0.000000 0.759E-07 -14.3758060905 0.000000 0.383E-06 -14.3757974060 0.000000 0.908E-07
12 -14.6508232603 0.000000 0.128E-13 -14.4567145624 0.000000 0.108E-11 -14.4566479866 0.000000 0.703E-12 -14.4565235530 0.000000 0.110E-10 -14.4018836172 0.000000 0.875E-11 -14.3889348007 0.000000 0.313E-08 -14.3888158871 0.000000 0.217E-09 -14.3758643264 0.000000 0.296E-07 -14.3758063716 0.000000 0.391E-07 -14.3757975617 0.000000 0.308E-07
13 -14.6508232603 0.000000 0.229E-14 -14.4567145624 0.000000 0.229E-12 -14.4566479866 0.000000 0.148E-12 -14.4565235531 0.000000 0.182E-11 -14.4018836172 0.000000 0.182E-11 -14.3889348086 0.000000 0.125E-08 -14.3888158877 0.000000 0.556E-10 -14.3758643610 0.000000 0.874E-08 -14.3758064277 0.000000 0.567E-08 -14.3757975925 0.000000 0.118E-07
14 -14.6508232603 0.000000 0.399E-15 -14.4567145624 0.000000 0.356E-13 -14.4566479866 -0.000000 0.229E-13 -14.4565235531 0.000000 0.340E-12 -14.4018836172 0.000000 0.194E-12 -14.3889348101 0.000000 0.147E-09 -14.3888158878 0.000000 0.103E-10 -14.3758643680 0.000000 0.140E-08 -14.3758064386 0.000000 0.130E-08 -14.3757975979 0.000000 0.701E-09
1 -14.6508232603 0.000000 0.772E-16 -14.4567145624 0.000000 0.178E-13 -14.4566479866 -0.000000 0.106E-13 -14.4565235531 0.000000 0.250E-12 -14.4018836172 0.000000 0.336E-12 -14.3889348103 0.000000 0.156E-08 -14.3888158879 0.000000 0.124E-09 -14.3758643691 0.000000 0.275E-07 -14.3758064401 0.000000 0.376E-07 -14.3757975987 0.000000 0.113E-07
2 -14.6508232603 0.000000 0.269E-16 -14.4567145624 0.000000 0.884E-13 -14.4566479866 -0.000000 0.408E-13 -14.4565235531 -0.000000 0.184E-11 -14.4018836172 0.000000 0.263E-11 -14.3889348104 0.000000 0.806E-09 -14.3888158879 0.000000 0.832E-10 -14.3758643694 0.000000 0.129E-07 -14.3758064406 0.000000 0.170E-07 -14.3757975989 0.000000 0.318E-08
3 -14.6508232603 0.000000 0.119E-16 -14.4567145624 0.000000 0.150E-13 -14.4566479866 -0.000000 0.890E-14 -14.4565235531 -0.000000 0.679E-12 -14.4018836172 0.000000 0.646E-12 -14.3889348104 0.000000 0.146E-09 -14.3888158879 0.000000 0.102E-10 -14.3758643694 0.000000 0.869E-09 -14.3758064407 0.000000 0.211E-08 -14.3757975989 0.000000 0.609E-09
4 -14.6508232603 0.000000 0.373E-17 -14.4567145624 0.000000 0.648E-15 -14.4566479866 -0.000000 0.354E-15 -14.4565235531 -0.000000 0.106E-13 -14.4018836172 0.000000 0.115E-12 -14.3889348104 0.000000 0.664E-11 -14.3888158879 0.000000 0.263E-11 -14.3758643695 0.000000 0.131E-09 -14.3758064408 0.000000 0.369E-09 -14.3757975990 0.000000 0.106E-09
5 -14.6508232603 0.000000 0.124E-17 -14.4567145624 0.000000 0.150E-15 -14.4566479866 -0.000000 0.105E-15 -14.4565235531 -0.000000 0.598E-14 -14.4018836172 0.000000 0.178E-13 -14.3889348104 -0.000000 0.159E-11 -14.3888158879 0.000000 0.412E-12 -14.3758643695 0.000000 0.330E-10 -14.3758064408 0.000000 0.929E-10 -14.3757975990 0.000000 0.141E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.335590 GB ] [ VIRT MEM : 6.203819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.042883 s ] [ CPU TIME: 5439.865196 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.996376 GB ] [ VIRT MEM : 5.863964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.046068 s ] [ CPU TIME: 5439.954453 s ] <<<<< ..
* Energy of state 1 -14.65082326033994
* S^2 of state 1 0.1105101618105227E-12
* Energy of state 2 -14.45671456237532
* S^2 of state 2 0.2728942220092248E-12
* Energy of state 3 -14.45664798658294
* S^2 of state 3 -0.3473608328290079E-12
* Energy of state 4 -14.45652355308916
* S^2 of state 4 -0.3900534637961289E-12
* Energy of state 5 -14.40188361720296
* S^2 of state 5 0.2517263685048873E-12
* Energy of state 6 -14.38893481040262
* S^2 of state 6 -0.7091357091406876E-12
* Energy of state 7 -14.38881588786750
* S^2 of state 7 0.7539895655147308E-12
* Energy of state 8 -14.37586436948049
* S^2 of state 8 0.1120548312748883E-10
* Energy of state 9 -14.37580644077392
* S^2 of state 9 0.1575901387913603E-10
* Energy of state 10 -14.37579759897203
* S^2 of state 10 0.8748145099489448E-11
* Saved determinants 17145
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.804062 GB ] [ VIRT MEM : 5.669598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.103400 s ] [ CPU TIME: 5465.879942 s ] <<<<< ..
* Number of generators 16745
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.361053 3.371720 1.994308
1.864955 1.963571 2.152519 7.836465 4.471826
7.564936
.. >>>>> [ RES MEM : 2.804062 GB ] [ VIRT MEM : 5.669598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.130509 s ] [ CPU TIME: 5466.633830 s ] <<<<< ..
* Number of selectors 16745
* pt2_n_tasks_max 2
* PT2 Energy denominator -14.65082326033994
* PT2 Energy denominator -14.45671456237532
* PT2 Energy denominator -14.45664798658294
* PT2 Energy denominator -14.45652355308916
* PT2 Energy denominator -14.40188361720296
* PT2 Energy denominator -14.38893481040262
* PT2 Energy denominator -14.38881588786750
* PT2 Energy denominator -14.37586436948049
* PT2 Energy denominator -14.37580644077392
* PT2 Energy denominator -14.37579759897203
.. >>>>> [ RES MEM : 2.841240 GB ] [ VIRT MEM : 5.705067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.164417 s ] [ CPU TIME: 5467.582567 s ] <<<<< ..
* Number of generators 4480
* Number of comb teeth 5
.. >>>>> [ RES MEM : 2.841240 GB ] [ VIRT MEM : 5.705067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.183475 s ] [ CPU TIME: 5468.110485 s ] <<<<< ..
* Number of selectors 4480
* pt2_n_tasks_max 1
* Number of tasks 4480
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1387078598141670
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651720 0.295E-05 0.008811 0.313E-04 0.000124 0.313E-06 1.5941
2961 -14.651732 0.913E-07 0.009130 0.165E-05 0.000124 0.519E-08 2.5946
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.899181 GB ] [ VIRT MEM : 5.802830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.900319 s ] [ CPU TIME: 5527.955159 s ] <<<<< ..
* Number of generators 10595
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.899181 GB ] [ VIRT MEM : 5.802830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.920100 s ] [ CPU TIME: 5528.451967 s ] <<<<< ..
* Number of selectors 10595
* pt2_n_tasks_max 2
* Number of tasks 10651
* Number of fragmented tasks 56
* Number of threads for PT2 28
* Memory (Gb) 0.1449455605819821
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457814 0.106E-03 0.011503 0.174E-02 0.000142 0.664E-05 1.3922
323 -14.457816 0.283E-06 0.011645 0.500E-05 0.000142 0.163E-07 2.3924
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.937527 GB ] [ VIRT MEM : 5.811356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.602382 s ] [ CPU TIME: 5601.191790 s ] <<<<< ..
* Number of generators 10560
* Number of comb teeth 10
.. >>>>> [ RES MEM : 2.937527 GB ] [ VIRT MEM : 5.811356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.626104 s ] [ CPU TIME: 5601.850164 s ] <<<<< ..
* Number of selectors 10560
* pt2_n_tasks_max 2
* Number of tasks 10616
* Number of fragmented tasks 56
* Number of threads for PT2 28
* Memory (Gb) 0.1449115544557572
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457934 0.875E-04 0.014669 0.177E-02 0.000155 0.459E-05 1.3388
270 -14.457825 0.264E-06 0.012516 0.464E-05 0.000150 0.155E-07 2.4018
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.925213 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.483951 s ] [ CPU TIME: 5679.511425 s ] <<<<< ..
* Number of generators 10498
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.925213 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.503742 s ] [ CPU TIME: 5680.060269 s ] <<<<< ..
* Number of selectors 10498
* pt2_n_tasks_max 2
* Number of tasks 10557
* Number of fragmented tasks 59
* Number of threads for PT2 28
* Memory (Gb) 0.1448511498421431
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457853 0.463E-04 0.014132 0.808E-03 0.000173 0.272E-05 1.4090
317 -14.457828 0.431E-06 0.013774 0.860E-05 0.000171 0.228E-07 2.4095
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.935543 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 215.207811 s ] [ CPU TIME: 5753.990426 s ] <<<<< ..
* Number of generators 4352
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.935543 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 215.227221 s ] [ CPU TIME: 5754.527848 s ] <<<<< ..
* Number of selectors 4352
* pt2_n_tasks_max 1
* Number of tasks 4352
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1385832169651985
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.402578 0.288E-04 0.007910 0.432E-03 0.000075 0.195E-05 1.3635
2655 -14.402593 0.126E-05 0.008278 0.227E-04 0.000076 0.740E-07 2.3815
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.782258 s ] [ CPU TIME: 5817.051603 s ] <<<<< ..
* Number of generators 4715
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.808258 s ] [ CPU TIME: 5817.779541 s ] <<<<< ..
* Number of selectors 4715
* pt2_n_tasks_max 1
* Number of tasks 4715
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1389366464689374
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390303 0.657E-04 0.013422 0.114E-02 0.000204 0.383E-05 1.3885
1709 -14.390330 0.654E-07 0.013938 0.118E-05 0.000206 0.383E-08 2.3885
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.293253 s ] [ CPU TIME: 5881.697568 s ] <<<<< ..
* Number of generators 4788
* Number of comb teeth 7
.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.315149 s ] [ CPU TIME: 5882.282853 s ] <<<<< ..
* Number of selectors 4788
* pt2_n_tasks_max 1
* Number of tasks 4788
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1390076978504658
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390348 0.270E-04 0.015459 0.368E-03 0.000239 0.193E-05 1.4455
1727 -14.390323 0.718E-07 0.015102 0.127E-05 0.000238 0.427E-08 2.4455
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.940186 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.886744 s ] [ CPU TIME: 5947.722863 s ] <<<<< ..
* Number of generators 11336
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.940186 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.916054 s ] [ CPU TIME: 5948.514192 s ] <<<<< ..
* Number of selectors 11336
* pt2_n_tasks_max 2
* Number of tasks 11402
* Number of fragmented tasks 66
* Number of threads for PT2 28
* Memory (Gb) 0.1456667807698250
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376922 0.869E-05 0.012545 0.189E-03 0.000106 0.382E-06 1.3124
217 -14.376978 0.558E-06 0.013589 0.974E-05 0.000109 0.329E-07 2.3639
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.578688 s ] [ CPU TIME: 6021.782740 s ] <<<<< ..
* Number of generators 11302
* Number of comb teeth 8
.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.608003 s ] [ CPU TIME: 6022.598369 s ] <<<<< ..
* Number of selectors 11302
* pt2_n_tasks_max 2
* Number of tasks 11360
* Number of fragmented tasks 58
* Number of threads for PT2 28
* Memory (Gb) 0.1456336883455515
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376953 0.145E-04 0.014004 0.276E-03 0.000115 0.639E-06 1.2856
216 -14.376975 0.641E-06 0.014290 0.111E-04 0.000117 0.381E-07 2.3223
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.249654 s ] [ CPU TIME: 6095.395297 s ] <<<<< ..
* Number of generators 11315
* Number of comb teeth 10
.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.269421 s ] [ CPU TIME: 6095.943495 s ] <<<<< ..
* Number of selectors 11315
* pt2_n_tasks_max 2
* Number of tasks 11388
* Number of fragmented tasks 73
* Number of threads for PT2 28
* Memory (Gb) 0.1456464009359479
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.377026 0.587E-04 0.015283 0.134E-02 0.000132 0.253E-05 1.6510
283 -14.376976 0.179E-06 0.014202 0.305E-05 0.000129 0.106E-07 2.6967
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.239862240884505E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 3.618253071933205E-005 -3.140929567415434E-006
1.128257401714699E-006 -1.194414863133974E-011 -7.740570776125456E-012
9.967033568929186E-012
0.000000000000000E+000 1.415576460536509E-004 9.186018784306304E-007
-3.808263174205862E-008 0.000000000000000E+000 -6.302480100882469E-013
0.000000000000000E+000 -4.287702543665265E-005 -9.817678668245082E-006
-2.199863983164079E-005
0.000000000000000E+000 9.186018784306304E-007 1.497389374577540E-004
-2.034319599795092E-009 0.000000000000000E+000 -1.067362575273858E-012
0.000000000000000E+000 -2.300360615322930E-005 -1.048467914747160E-005
4.486140398898012E-005
0.000000000000000E+000 -3.808263174205862E-008 -2.034319599795092E-009
1.711828407450251E-004 0.000000000000000E+000 4.986852381025651E-013
0.000000000000000E+000 1.508190058983207E-005 -5.769915455675226E-005
-5.705374079571072E-006
3.618253071933205E-005 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 7.576587357401683E-005 -3.051690341443152E-006
6.962330410819600E-007 -1.279273743798900E-010 -3.840095479659537E-010
1.670528587129089E-011
-3.140929567415434E-006 -6.302480100882469E-013 -1.067362575273858E-012
4.986852381025651E-013 -3.051690341443152E-006 2.060511927810723E-004
-5.545214755105572E-006 -2.388575462299214E-011 2.147282372067976E-010
-2.638397389372811E-011
1.128257401714699E-006 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 6.962330410819600E-007 -5.545214755105572E-006
2.376824307723019E-004 -3.361718734356232E-012 -1.971583411499430E-010
-2.281751787004073E-010
-1.194414863133974E-011 -4.287702543665265E-005 -2.300360615322930E-005
1.508190058983207E-005 -1.279273743798900E-010 -2.388575462299214E-011
-3.361718734356232E-012 1.088930996016553E-004 -3.745472688903552E-007
1.759280013093318E-007
-7.740570776125456E-012 -9.817678668245082E-006 -1.048467914747160E-005
-5.769915455675226E-005 -3.840095479659537E-010 2.147282372067976E-010
-1.971583411499430E-010 -3.745472688903552E-007 1.170699886250846E-004
-4.900618024848875E-006
9.967033568929186E-012 -2.199863983164079E-005 4.486140398898012E-005
-5.705374079571072E-006 1.670528587129089E-011 -2.638397389372811E-011
-2.281751787004073E-010 1.759280013093318E-007 -4.900618024848875E-006
1.294065708265424E-004
-------
.. >>>>> [ RES MEM : 2.941193 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.288629 s ] [ CPU TIME: 6178.578094 s ] <<<<< ..
* Number of generators 16745
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.361053 3.371720 1.994308
1.864955 1.963571 2.152519 7.836465 4.471826
7.564936
.. >>>>> [ RES MEM : 2.941193 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.307880 s ] [ CPU TIME: 6179.112104 s ] <<<<< ..
* Number of selectors 16745
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.361053 3.371720 1.994308
1.864955 1.963571 2.152519 7.836465 4.471826
7.564936
* Correlation ratio 0.9884706172668508
Summary at N_det = 17145
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.65082326 -14.45671456 -14.45664799 -14.45652355 -14.40188362 -14.38893481 -14.38881589 -14.37586437 -14.37580644 -14.37579760
# Excit. (au) 0.00000000 0.19410870 0.19417527 0.19429971 0.24893964 0.26188845 0.26200737 0.27495889 0.27501682 0.27502566
# Excit. (eV) 0.00000000 5.28196877 5.28378039 5.28716640 6.77399537 7.12635049 7.12958654 7.48201544 7.48359176 7.48383236
# PT2 -0.00090912 0.00000009 -0.00110148 0.00000028 -0.00117643 0.00000022 -0.00130413 0.00000038 -0.00071009 0.00000124 -0.00139528 0.00000006 -0.00150679 0.00000007 -0.00111344 0.00000045 -0.00116893 0.00000057 -0.00117856 0.00000017
# rPT2 -0.00090900 0.00000009 -0.00110132 0.00000028 -0.00117626 0.00000022 -0.00130391 0.00000038 -0.00071003 0.00000124 -0.00139499 0.00000006 -0.00150644 0.00000007 -0.00111332 0.00000045 -0.00116880 0.00000057 -0.00117841 0.00000017
#
# E+PT2 -14.65173238 0.00000009 -14.45781604 0.00000028 -14.45782442 0.00000022 -14.45782768 0.00000038 -14.40259371 0.00000124 -14.39033009 0.00000006 -14.39032268 0.00000007 -14.37697781 0.00000045 -14.37697538 0.00000057 -14.37697616 0.00000017
# E+rPT2 -14.65173226 0.00000009 -14.45781588 0.00000028 -14.45782424 0.00000022 -14.45782746 0.00000038 -14.40259365 0.00000124 -14.39032980 0.00000006 -14.39032232 0.00000007 -14.37697769 0.00000045 -14.37697524 0.00000057 -14.37697601 0.00000017
# Excit. (au) 0.00000000 0.00000013 0.19391634 0.00000029 0.19390796 0.00000024 0.19390469 0.00000039 0.24913867 0.00000124 0.26140229 0.00000011 0.26140969 0.00000011 0.27475457 0.00000046 0.27475700 0.00000058 0.27475621 0.00000019
# Excit. (eV) 0.00000000 0.00000346 5.27673432 0.00000790 5.27650635 0.00000651 5.27641752 0.00001071 6.77941118 0.00003380 7.11312132 0.00000300 7.11332287 0.00000311 7.47645548 0.00001254 7.47652172 0.00001569 7.47650034 0.00000512
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 17145
N_states = 10
N_sop = 4612
* State 1
< S^2 > = 1.105101618105227E-013
E = -14.6508232603399
Variance = 9.129474426279776E-003 +/- 1.624915425175129E-006
PT norm = 1.113491015179065E-002 +/- 2.298164485853059E-007
PT2 = -9.091156049424492E-004 +/- 8.991807906347213E-008
rPT2 = -9.090029011050557E-004 +/- 8.990693184247359E-008
E+PT2 = -14.6517323759449 +/- 8.991807906347213E-008
E+rPT2 = -14.6517322632410 +/- 8.990693184247359E-008
* State 2
< S^2 > = 2.728942220092248E-013
E = -14.4567145623753
Variance = 1.164753528897665E-002 +/- 4.834868701423524E-006
PT norm = 1.189780005100316E-002 +/- 6.758332989521102E-007
PT2 = -1.101478255722158E-003 +/- 2.761005911124929E-007
rPT2 = -1.101322355122020E-003 +/- 2.760615124946181E-007
E+PT2 = -14.4578160406310 +/- 2.761005911124929E-007
E+rPT2 = -14.4578158847304 +/- 2.760615124946181E-007
* State 3
< S^2 > = -3.473608328290079E-013
E = -14.4566479865829
Variance = 1.251235888345655E-002 +/- 3.866634408562399E-006
PT norm = 1.223678623894991E-002 +/- 5.372055120416761E-007
PT2 = -1.176431762953846E-003 +/- 2.217184232504389E-007
rPT2 = -1.176255631685379E-003 +/- 2.216852283398972E-007
E+PT2 = -14.4578244183459 +/- 2.217184232504389E-007
E+rPT2 = -14.4578242422146 +/- 2.216852283398972E-007
* State 4
< S^2 > = -3.900534637961289E-013
E = -14.4565235530892
Variance = 1.377628763086813E-002 +/- 7.515493494564227E-006
PT norm = 1.308368605344171E-002 +/- 7.848329747199169E-007
PT2 = -1.304129553269379E-003 +/- 3.831751017105741E-007
rPT2 = -1.303906346876855E-003 +/- 3.831095199346352E-007
E+PT2 = -14.4578276826424 +/- 3.831751017105741E-007
E+rPT2 = -14.4578274594360 +/- 3.831095199346352E-007
* State 5
< S^2 > = 2.517263685048873E-013
E = -14.4018836172030
Variance = 8.284402926000689E-003 +/- 2.234351181729281E-005
PT norm = 8.704359457996714E-003 +/- 4.173570972094914E-006
PT2 = -7.100881663041874E-004 +/- 1.238783960375705E-006
rPT2 = -7.100343699298822E-004 +/- 1.238690109937438E-006
E+PT2 = -14.4025937053693 +/- 1.238783960375705E-006
E+rPT2 = -14.4025936515729 +/- 1.238690109937438E-006
* State 6
< S^2 > = -7.091357091406876E-013
E = -14.3889348104026
Variance = 1.393772506877020E-002 +/- 1.142684663828386E-006
PT norm = 1.435448336865776E-002 +/- 1.294588699152836E-007
PT2 = -1.395278269875811E-003 +/- 6.353994714174614E-008
rPT2 = -1.394990830351298E-003 +/- 6.352685735701410E-008
E+PT2 = -14.3903300886725 +/- 6.353994714174614E-008
E+rPT2 = -14.3903298012330 +/- 6.352685735701410E-008
* State 7
< S^2 > = 7.539895655147308E-013
E = -14.3888158878675
Variance = 1.510175954222654E-002 +/- 1.250578335572112E-006
PT norm = 1.541695270707872E-002 +/- 1.368628999804634E-007
PT2 = -1.506793970996240E-003 +/- 7.081578750408573E-008
rPT2 = -1.506435917645531E-003 +/- 7.079895983521595E-008
E+PT2 = -14.3903226818385 +/- 7.081578750408573E-008
E+rPT2 = -14.3903223237851 +/- 7.079895983521595E-008
* State 8
< S^2 > = 1.120548312748883E-011
E = -14.3758643694805
Variance = 1.358790135623977E-002 +/- 7.984277759546129E-006
PT norm = 1.043518565247669E-002 +/- 1.265857011808252E-006
PT2 = -1.113440242532517E-003 +/- 4.520751707044882E-007
rPT2 = -1.113319009774697E-003 +/- 4.520259481978885E-007
E+PT2 = -14.3769778097230 +/- 4.520751707044882E-007
E+rPT2 = -14.3769776884903 +/- 4.520259481978885E-007
* State 9
< S^2 > = 1.575901387913603E-011
E = -14.3758064407739
Variance = 1.429044263323329E-002 +/- 9.876301309608416E-006
PT norm = 1.081988856805303E-002 +/- 1.561987111508069E-006
PT2 = -1.168934547913778E-003 +/- 5.696297851911631E-007
rPT2 = -1.168797716778370E-003 +/- 5.695631064447703E-007
E+PT2 = -14.3769753753218 +/- 5.696297851911631E-007
E+rPT2 = -14.3769752384907 +/- 5.695631064447703E-007
* State 10
< S^2 > = 8.748145099489448E-012
E = -14.3757975989720
Variance = 1.420220622853134E-002 +/- 2.837722184452279E-006
PT norm = 1.137570089385891E-002 +/- 4.282327999175724E-007
PT2 = -1.178562374485934E-003 +/- 1.651368944867733E-007
rPT2 = -1.178409880504270E-003 +/- 1.651155274525755E-007
E+PT2 = -14.3769761613465 +/- 1.651368944867733E-007
E+rPT2 = -14.3769760088525 +/- 1.651155274525755E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.194108697964625 5.28196877184326
Delta E = 0.194175273757006 5.28378039213645
Delta E = 0.194299707250780 5.28716640129100
Delta E = 0.248939643136987 6.77399536914623
Delta E = 0.261888449937322 7.12635048702180
Delta E = 0.262007372472439 7.12958653529447
Delta E = 0.274958890859452 7.48201543923066
Delta E = 0.275016819566027 7.48359176024218
Delta E = 0.275025661367909 7.48383235802024
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193916335313845 5.27673431545392
Delta E = 0.193907957598995 5.27650634613218
Delta E = 0.193904693302453 5.27641752006422
Delta E = 0.249138670575626 6.77941118372152
Delta E = 0.261402287272389 7.11312132191411
Delta E = 0.261409694106386 7.11332287221185
Delta E = 0.274754566221862 7.47645548047361
Delta E = 0.274757000623055 7.47652172393007
Delta E = 0.274756214598366 7.47650033510047
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193916378510608 5.27673549089817
Delta E = 0.193908021026426 5.27650807208116
Delta E = 0.193904803805008 5.27642052699308
Delta E = 0.249138611668163 6.77940958076718
Delta E = 0.261402462008076 7.11312607671620
Delta E = 0.261409939455899 7.11332954851477
Delta E = 0.274754574750782 7.47645571255744
Delta E = 0.274757024750353 7.47652238046754
Delta E = 0.274756254388510 7.47650141784587
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6602788443479
Vee = 4.39811796352567
Vecp = 0.000000000000000E+000
T = 14.6113376204823
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0558199138379
Vee = 4.18315748003104
Vecp = 0.000000000000000E+000
T = 14.4159478714315
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0557090603537
Vee = 4.18327045374280
Vecp = 0.000000000000000E+000
T = 14.4157906200280
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0545894477816
Vee = 4.18279767833330
Vecp = 0.000000000000000E+000
T = 14.4152682163592
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.5018216829893
Vee = 3.73119424582207
Vecp = 0.000000000000000E+000
T = 14.3687438199643
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8415320724384
Vee = 4.08837438968222
Vecp = 0.000000000000000E+000
T = 14.3642228723536
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8402278238527
Vee = 4.08888651057586
Vecp = 0.000000000000000E+000
T = 14.3625254254094
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.3949337530568
Vee = 3.68634407770922
Vecp = 0.000000000000000E+000
T = 14.3327253058671
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.3953025428362
Vee = 3.68672932135527
Vecp = 0.000000000000000E+000
T = 14.3327667807070
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.3951172123427
Vee = 3.68691539501765
Vecp = 0.000000000000000E+000
T = 14.3324042183530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0023 -14.65161115
-0.0043 -14.65166657
-0.0073 -14.65165545
-0.0158 -14.65153234
-0.0001 -14.62685502
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0025 -14.45772504 0.19388611 5.27591177
-0.0046 -14.45770192 0.19396465 5.27804907
-0.0084 -14.45762175 0.19403370 5.27992801
-0.0157 -14.45738639 0.19414595 5.28298258
-0.0750 -14.45772583 0.16912919 4.60224141
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0026 -14.45773682 0.19387433 5.27559138
-0.0050 -14.45768292 0.19398365 5.27856594
-0.0088 -14.45761497 0.19404049 5.28011261
-0.0136 -14.45783779 0.19369455 5.27069927
-0.0707 -14.45772506 0.16912996 4.60226242
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0028 -14.45771512 0.19389603 5.27618185
-0.0050 -14.45770881 0.19395776 5.27786151
-0.0096 -14.45762919 0.19402626 5.27972562
-0.0142 -14.45776743 0.19376491 5.27261382
-0.0762 -14.45728635 0.16956866 4.61420019
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0014 -14.40258040 0.24903075 6.77647438
-0.0034 -14.40252819 0.24913838 6.77940331
-0.0061 -14.40261605 0.24903940 6.77670984
-0.0108 -14.40265322 0.24887912 6.77234841
-0.0517 -14.40197330 0.22488171 6.11934552
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0030 -14.39028661 0.26132454 7.11100575
-0.0053 -14.39030518 0.26136138 7.11200831
-0.0075 -14.39040589 0.26124956 7.10896540
-0.0110 -14.39511529 0.25641705 6.97746604
-0.0436 -14.38983618 0.23701884 6.44961356
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0034 -14.39025680 0.26135435 7.11181697
-0.0059 -14.39031135 0.26135522 7.11184045
-0.0079 -14.39040069 0.26125476 7.10910680
-0.0111 -14.39539964 0.25613270 6.96972844
-0.0516 -14.38848235 0.23837266 6.48645312
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0023 -14.37700679 0.27460435 7.47236801
-0.0042 -14.37704440 0.27462217 7.47285275
-0.0073 -14.37708721 0.27456824 7.47138537
-0.0119 -14.37720578 0.27432656 7.46480896
-0.0500 -14.37614697 0.25070805 6.82211625
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0024 -14.37700201 0.27460914 7.47249810
-0.0042 -14.37708661 0.27457996 7.47170426
-0.0072 -14.37712850 0.27452695 7.47026166
-0.0314 -14.37474731 0.27678504 7.53170738
-0.0060 -14.35708919 0.26976583 7.34070503
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0025 -14.37700449 0.27460665 7.47243060
-0.0045 -14.37704667 0.27461990 7.47279102
-0.0073 -14.37715354 0.27450191 7.46958043
-0.0369 -14.37492655 0.27660579 7.52682998
-0.0200 -14.36955930 0.25729572 7.00137588
=========== =================== =================== ===================
* Number of unique alpha determinants 1107
* Number of unique beta determinants 1107
.. >>>>> [ RES MEM : 2.876640 GB ] [ VIRT MEM : 5.733967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.276579 s ] [ CPU TIME: 6206.152550 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 33185
* Number of threads for diagonalization 28
* Memory(Gb) 0.4798435121774673
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6502244920 0.000119 0.172E-03 -14.4566339846 0.000008 0.101E-03 -14.4565164528 0.000029 0.100E-03 -14.4564726400 0.000005 0.103E-03 -14.3941221629 0.000507 0.219E-01 -14.3881072858 0.000070 0.227E-03 -14.3872400669 0.000212 0.412E-03 -14.3753524016 0.000040 0.144E-03 -14.3752504741 0.000046 0.140E-03 -14.3748748642 0.000079 0.209E-03
1 -14.6510735873 0.000043 0.473E-04 -14.4572267326 0.000001 0.699E-04 -14.4571992076 0.000001 0.628E-04 -14.4006228600 0.003664 0.343E-01 -14.3894910088 0.000006 0.120E-03 -14.3893309186 0.000038 0.158E-03 -14.3765492577 0.000004 0.122E-03 -14.3764883590 0.000006 0.328E-03 -14.3764280120 0.000005 0.563E-03 -14.3541857099 0.001415 0.618E-01
2 -14.6512133280 0.000013 0.785E-05 -14.4572577363 0.000000 0.929E-04 -14.4572300906 0.000000 0.113E-03 -14.4017831693 0.000218 0.257E-01 -14.3895604936 0.000004 0.723E-04 -14.3895015633 0.000006 0.791E-04 -14.3766166377 0.000001 0.358E-03 -14.3765627566 0.000002 0.135E-02 -14.3765005583 0.000004 0.231E-02 -14.3687937788 0.000618 0.611E-01
3 -14.6512393608 0.000005 0.160E-05 -14.4572646954 0.000000 0.147E-05 -14.4572366589 0.000000 0.199E-05 -14.4021216305 0.000092 0.700E-03 -14.3895818474 0.000003 0.270E-05 -14.3895265000 0.000002 0.483E-05 -14.3808296731 0.000561 0.252E-01 -14.3766250573 0.000000 0.307E-03 -14.3765753216 0.000000 0.624E-04 -14.3765146940 0.000000 0.459E-04
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====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.291809 GB ] [ VIRT MEM : 6.076275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.178384 s ] [ CPU TIME: 10598.940367 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.867386 GB ] [ VIRT MEM : 5.660236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.186092 s ] [ CPU TIME: 10599.156259 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 80
* Number of determinants 33185
* Number of threads for diagonalization 28
* Memory(Gb) 0.9858774095773697
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6512510375 0.000000 0.480E-11 -14.4572673491 0.000000 0.166E-08 -14.4572432142 0.000000 0.927E-07 -14.4571666886 0.000000 0.161E-05 -14.4022521707 0.000000 0.268E-09 -14.3895914973 0.000000 0.108E-09 -14.3895400597 0.000000 0.563E-10 -14.3823124438 0.000000 0.254E-07 -14.3766307695 0.000000 0.325E-08 -14.3765815138 0.000000 0.199E-09
1 -14.6512510375 0.000000 0.231E-12 -14.4572673495 0.000000 0.580E-08 -14.4572432273 0.000000 0.314E-06 -14.4571669091 0.000000 0.558E-05 -14.4022521708 0.000000 0.219E-09 -14.3895914974 0.000000 0.246E-09 -14.3895400597 0.000000 0.133E-09 -14.3823124476 0.000000 0.448E-07 -14.3766307702 0.000000 0.220E-08 -14.3765815139 0.000000 0.115E-09
2 -14.6512510375 0.000000 0.316E-13 -14.4572673495 0.000000 0.145E-09 -14.4572432315 0.000000 0.734E-08 -14.4571669812 0.000000 0.134E-06 -14.4022521708 0.000000 0.109E-10 -14.3895914974 0.000000 0.288E-10 -14.3895400598 0.000000 0.110E-10 -14.3823124484 0.000000 0.925E-08 -14.3766307703 0.000000 0.866E-09 -14.3765815139 0.000000 0.495E-10
3 -14.6512510375 0.000000 0.101E-13 -14.4572673496 0.000000 0.498E-11 -14.4572432329 0.000000 0.273E-09 -14.4571670064 0.000000 0.470E-08 -14.4022521708 0.000000 0.131E-10 -14.3895914974 0.000000 0.679E-12 -14.3895400598 0.000000 0.694E-11 -14.3823124489 0.000000 0.412E-09 -14.3766307703 0.000000 0.110E-09 -14.3765815139 0.000000 0.928E-11
4 -14.6512510375 0.000000 0.406E-14 -14.4572673496 0.000000 0.219E-11 -14.4572432337 0.000000 0.125E-09 -14.4571670191 0.000000 0.214E-08 -14.4022521708 0.000000 0.842E-11 -14.3895914974 0.000000 0.109E-11 -14.3895400598 0.000000 0.304E-11 -14.3823124492 0.000000 0.512E-09 -14.3766307703 0.000000 0.379E-10 -14.3765815139 0.000000 0.336E-11
5 -14.6512510375 0.000000 0.140E-14 -14.4572673496 0.000000 0.237E-11 -14.4572432341 0.000000 0.139E-09 -14.4571670264 0.000000 0.237E-08 -14.4022521709 0.000000 0.865E-11 -14.3895914974 0.000000 0.106E-11 -14.3895400598 0.000000 0.190E-11 -14.3823124494 0.000000 0.496E-10 -14.3766307704 0.000000 0.151E-10 -14.3765815139 0.000000 0.720E-11
6 -14.6512510375 0.000000 0.356E-15 -14.4572673496 0.000000 0.806E-12 -14.4572432343 0.000000 0.452E-10 -14.4571670298 0.000000 0.771E-09 -14.4022521709 0.000000 0.741E-11 -14.3895914974 0.000000 0.452E-12 -14.3895400598 0.000000 0.270E-11 -14.3823124494 0.000000 0.337E-10 -14.3766307704 0.000000 0.657E-10 -14.3765815139 0.000000 0.120E-10
7 -14.6512510375 0.000000 0.738E-16 -14.4572673496 0.000000 0.211E-12 -14.4572432344 0.000000 0.122E-10 -14.4571670313 0.000000 0.209E-09 -14.4022521709 0.000000 0.149E-11 -14.3895914974 0.000000 0.707E-13 -14.3895400598 0.000000 0.693E-12 -14.3823124494 0.000000 0.914E-11 -14.3766307704 0.000000 0.102E-09 -14.3765815139 0.000000 0.304E-10
8 -14.6512510375 0.000000 0.169E-16 -14.4572673496 0.000000 0.527E-13 -14.4572432344 0.000000 0.313E-11 -14.4571670319 0.000000 0.531E-10 -14.4022521709 0.000000 0.214E-12 -14.3895914974 0.000000 0.217E-13 -14.3895400598 0.000000 0.528E-13 -14.3823124494 0.000000 0.253E-11 -14.3766307705 0.000000 0.862E-11 -14.3765815139 0.000000 0.474E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.638176 GB ] [ VIRT MEM : 6.600479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 408.471837 s ] [ CPU TIME: 11134.348009 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.022533 GB ] [ VIRT MEM : 5.807987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 408.476688 s ] [ CPU TIME: 11134.483855 s ] <<<<< ..
* Energy of state 1 -14.65125103751533
* S^2 of state 1 0.3230149847060883E-16
* Energy of state 2 -14.45726734959061
* S^2 of state 2 0.1040758724570598E-12
* Energy of state 3 -14.45724323441168
* S^2 of state 3 0.5983458011155334E-11
* Energy of state 4 -14.45716703186627
* S^2 of state 4 0.1022321271757787E-09
* Energy of state 5 -14.40225217087682
* S^2 of state 5 0.4398739912203969E-12
* Energy of state 6 -14.38959149739971
* S^2 of state 6 0.4243380269535664E-13
* Energy of state 7 -14.38954005976524
* S^2 of state 7 0.1009847679308647E-12
* Energy of state 8 -14.38231244943417
* S^2 of state 8 0.4309572430124964E-11
* Energy of state 9 -14.37663077047291
* S^2 of state 9 0.5536726004369468E-11
* Energy of state 10 -14.37658151393090
* S^2 of state 10 0.1963601172627069E-11
* Saved determinants 33185
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.848888 GB ] [ VIRT MEM : 5.632439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.125668 s ] [ CPU TIME: 11172.908249 s ] <<<<< ..
* Number of generators 32504
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.224421 3.254966 2.159546
1.868435 2.172383 1.964335 2.621599 4.828399
5.285227
.. >>>>> [ RES MEM : 2.848888 GB ] [ VIRT MEM : 5.632439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.160006 s ] [ CPU TIME: 11173.864535 s ] <<<<< ..
* Number of selectors 32504
* pt2_n_tasks_max 4
* PT2 Energy denominator -14.65125103751533
* PT2 Energy denominator -14.45726734959061
* PT2 Energy denominator -14.45724323441168
* PT2 Energy denominator -14.45716703186627
* PT2 Energy denominator -14.40225217087682
* PT2 Energy denominator -14.38959149739971
* PT2 Energy denominator -14.38954005976524
* PT2 Energy denominator -14.38231244943417
* PT2 Energy denominator -14.37663077047291
* PT2 Energy denominator -14.37658151393090
.. >>>>> [ RES MEM : 2.925270 GB ] [ VIRT MEM : 5.709064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.218982 s ] [ CPU TIME: 11175.515328 s ] <<<<< ..
* Number of generators 7797
* Number of comb teeth 5
.. >>>>> [ RES MEM : 2.925270 GB ] [ VIRT MEM : 5.709064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.239204 s ] [ CPU TIME: 11176.075572 s ] <<<<< ..
* Number of selectors 7797
* pt2_n_tasks_max 1
* Number of tasks 7797
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.2466519929096103
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651699 0.565E-05 0.004580 0.931E-04 0.000059 0.372E-06 2.2014
2227 -14.651706 0.126E-06 0.004747 0.232E-05 0.000059 0.703E-08 3.2053
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.956768 GB ] [ VIRT MEM : 5.766502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.715180 s ] [ CPU TIME: 11265.807974 s ] <<<<< ..
* Number of generators 20841
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.956768 GB ] [ VIRT MEM : 5.766502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.737939 s ] [ CPU TIME: 11266.442610 s ] <<<<< ..
* Number of selectors 20841
* pt2_n_tasks_max 3
* Number of tasks 20937
* Number of fragmented tasks 48
* Number of threads for PT2 28
* Memory (Gb) 0.2599196064099669
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457775 0.531E-04 0.005884 0.995E-03 0.000056 0.278E-05 2.0620
81 -14.457784 0.200E-05 0.005999 0.339E-04 0.000056 0.119E-06 3.2633
275 -14.457782 0.423E-06 0.005970 0.752E-05 0.000056 0.243E-07 4.5856
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.946022 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.618486 s ] [ CPU TIME: 11397.377627 s ] <<<<< ..
* Number of generators 20914
* Number of comb teeth 11
.. >>>>> [ RES MEM : 2.946022 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.640673 s ] [ CPU TIME: 11397.991117 s ] <<<<< ..
* Number of selectors 20914
* pt2_n_tasks_max 3
* Number of tasks 21020
* Number of fragmented tasks 53
* Number of threads for PT2 28
* Memory (Gb) 0.2599907173961401
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457917 0.844E-04 0.008727 0.189E-02 0.000067 0.354E-05 2.1323
87 -14.457780 0.165E-05 0.006207 0.279E-04 0.000059 0.984E-07 3.1554
251 -14.457782 0.195E-06 0.006228 0.364E-05 0.000059 0.107E-07 4.5453
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.996162 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.833099 s ] [ CPU TIME: 11540.579513 s ] <<<<< ..
* Number of generators 20643
* Number of comb teeth 9
.. >>>>> [ RES MEM : 2.996162 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.855673 s ] [ CPU TIME: 11541.205857 s ] <<<<< ..
* Number of selectors 20643
* pt2_n_tasks_max 3
* Number of tasks 20757
* Number of fragmented tasks 57
* Number of threads for PT2 28
* Memory (Gb) 0.2597268917039037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457760 0.469E-04 0.006650 0.785E-03 0.000067 0.281E-05 1.9843
69 -14.457790 0.169E-05 0.007194 0.287E-04 0.000069 0.101E-06 3.2957
314 -14.457790 0.349E-06 0.007206 0.616E-05 0.000069 0.201E-07 4.3769
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.005348 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.039842 s ] [ CPU TIME: 11684.067453 s ] <<<<< ..
* Number of generators 7505
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.005348 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.068043 s ] [ CPU TIME: 11684.828820 s ] <<<<< ..
* Number of selectors 7505
* pt2_n_tasks_max 1
* Number of tasks 7505
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.2463677575811744
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.402599 0.253E-04 0.004345 0.487E-03 0.000034 0.133E-05 2.0604
2160 -14.402589 0.901E-07 0.004121 0.153E-05 0.000034 0.541E-08 3.0793
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.005638 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.385644 s ] [ CPU TIME: 11768.569186 s ] <<<<< ..
* Number of generators 8294
* Number of comb teeth 6
.. >>>>> [ RES MEM : 3.005638 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.413714 s ] [ CPU TIME: 11769.327062 s ] <<<<< ..
* Number of selectors 8294
* pt2_n_tasks_max 1
* Number of tasks 8294
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.2471357560902834
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390321 0.493E-04 0.008034 0.895E-03 0.000093 0.273E-05 2.3623
1671 -14.390289 0.104E-06 0.007552 0.188E-05 0.000091 0.603E-08 3.3758
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.005901 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.033301 s ] [ CPU TIME: 11864.877963 s ] <<<<< ..
* Number of generators 8346
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.005901 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.052558 s ] [ CPU TIME: 11865.411470 s ] <<<<< ..
* Number of selectors 8346
* pt2_n_tasks_max 1
* Number of tasks 8346
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.2471863978356123
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390264 0.756E-04 0.007426 0.115E-02 0.000097 0.509E-05 2.2202
1492 -14.390299 0.734E-07 0.008138 0.144E-05 0.000098 0.401E-08 3.2309
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.005939 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.504897 s ] [ CPU TIME: 11957.387132 s ] <<<<< ..
* Number of generators 8150
* Number of comb teeth 6
.. >>>>> [ RES MEM : 3.005939 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.524864 s ] [ CPU TIME: 11957.940345 s ] <<<<< ..
* Number of selectors 8150
* pt2_n_tasks_max 1
* Number of tasks 8150
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.2469955999404192
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390930 0.852E-04 0.106031 0.179E-02 0.001199 0.417E-05 2.2321
1834 -14.390941 0.104E-06 0.105879 0.174E-05 0.001200 0.645E-08 3.2322
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.001129 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.064063 s ] [ CPU TIME: 12051.634089 s ] <<<<< ..
* Number of generators 22820
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.001129 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.098796 s ] [ CPU TIME: 12052.571765 s ] <<<<< ..
* Number of selectors 22820
* pt2_n_tasks_max 3
* Number of tasks 22934
* Number of fragmented tasks 57
* Number of threads for PT2 28
* Memory (Gb) 0.2618457801640034
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.377007 0.273E-04 0.004784 0.499E-03 0.000035 0.148E-05 2.4026
66 -14.376985 0.204E-05 0.004512 0.346E-04 0.000034 0.126E-06 3.4111
228 -14.376986 0.516E-06 0.004516 0.879E-05 0.000034 0.307E-07 4.4337
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.001102 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.149502 s ] [ CPU TIME: 12192.628534 s ] <<<<< ..
* Number of generators 22846
* Number of comb teeth 10
.. >>>>> [ RES MEM : 3.001102 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.171748 s ] [ CPU TIME: 12193.245824 s ] <<<<< ..
* Number of selectors 22846
* pt2_n_tasks_max 3
* Number of tasks 22972
* Number of fragmented tasks 63
* Number of threads for PT2 28
* Memory (Gb) 0.2618711159378290
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.376999 0.502E-04 0.005412 0.882E-03 0.000039 0.291E-05 2.7959
110 -14.376985 0.101E-05 0.005156 0.181E-04 0.000038 0.587E-07 3.7959
266 -14.376985 0.176E-06 0.005155 0.308E-05 0.000038 0.102E-07 4.8043
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.916810263755660E-005 0.000000000000000E+000 4.772203275527655E-011
6.522245605164610E-007 1.753897180441862E-005 9.487726226491650E-008
1.157142741538144E-006 1.096459118911301E-006 -1.259036978696395E-010
3.041989852465741E-011
0.000000000000000E+000 5.633442778836738E-005 -4.958222929659205E-007
2.297298568795446E-007 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -1.464743891180848E-005
1.034955220805292E-005
4.772203275527655E-011 -4.958222929659205E-007 5.927937469577827E-005
4.554515195671665E-007 -8.984157213956215E-012 -1.171171601967323E-011
-1.034260034008385E-011 -5.886278329098692E-011 -1.139238442377843E-005
-1.549029586835499E-005
6.522245605164610E-007 2.297298568795446E-007 4.554515195671665E-007
6.914968219044718E-005 4.697986550036511E-009 -7.320927569622615E-010
2.941392306169119E-010 3.201821367009031E-010 -3.972370250756002E-007
2.375609442635580E-006
1.753897180441862E-005 0.000000000000000E+000 -8.984157213956215E-012
4.697986550036511E-009 3.360697215362447E-005 2.339469699282273E-007
5.155083508088739E-007 6.563800439334161E-007 1.423860162194357E-013
-8.857879006849339E-012
9.487726226491650E-008 0.000000000000000E+000 -1.171171601967323E-011
-7.320927569622615E-010 2.339469699282273E-007 9.090806862710310E-005
-1.671110864693928E-006 -9.542737616984574E-006 1.158300724107289E-011
1.223564126266284E-011
1.157142741538144E-006 0.000000000000000E+000 -1.034260034008385E-011
2.941392306169119E-010 5.155083508088739E-007 -1.671110864693928E-006
9.833797669833903E-005 -5.938528087460957E-006 5.188510430233593E-012
2.679566842817710E-011
1.096459118911301E-006 0.000000000000000E+000 -5.886278329098692E-011
3.201821367009031E-010 6.563800439334161E-007 -9.542737616984574E-006
-5.938528087460957E-006 1.200258544798579E-003 -3.369068817530481E-010
-2.814671166509476E-010
-1.259036978696395E-010 -1.464743891180848E-005 -1.139238442377843E-005
-3.972370250756002E-007 1.423860162194357E-013 1.158300724107289E-011
5.188510430233593E-012 -3.369068817530481E-010 3.388478080393592E-005
-1.942105931358808E-010
3.041989852465741E-011 1.034955220805292E-005 -1.549029586835499E-005
2.375609442635580E-006 -8.857879006849339E-012 1.223564126266284E-011
2.679566842817710E-011 -2.814671166509476E-010 -1.942105931358808E-010
3.786360173829417E-005
-------
.. >>>>> [ RES MEM : 3.010036 GB ] [ VIRT MEM : 5.786865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.536487 s ] [ CPU TIME: 12341.713168 s ] <<<<< ..
* Number of generators 32504
* Number of comb teeth 18
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.224421 3.254966 2.159546
1.868435 2.172383 1.964335 2.621599 4.828399
5.285227
.. >>>>> [ RES MEM : 3.010036 GB ] [ VIRT MEM : 5.786865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.560012 s ] [ CPU TIME: 12342.319690 s ] <<<<< ..
* Number of selectors 32504
* pt2_n_tasks_max 4
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.224421 3.254966 2.159546
1.868435 2.172383 1.964335 2.621599 4.828399
5.285227
* Correlation ratio 0.9942249999699193
Summary at N_det = 33185
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.65125104 -14.45726735 -14.45724323 -14.45716703 -14.40225217 -14.38959150 -14.38954006 -14.38231245 -14.37663077 -14.37658151
# Excit. (au) 0.00000000 0.19398369 0.19400780 0.19408401 0.24899887 0.26165954 0.26171098 0.26893859 0.27462027 0.27466952
# Excit. (eV) 0.00000000 5.27856707 5.27922328 5.28129686 6.77560692 7.12012153 7.12152122 7.31819459 7.47280101 7.47414135
# PT2 -0.00045519 0.00000012 -0.00051467 0.00000033 -0.00053847 0.00000020 -0.00062300 0.00000031 -0.00033682 0.00000008 -0.00069768 0.00000010 -0.00075923 0.00000008 -0.00862860 0.00000010 -0.00035541 0.00000060 -0.00040322 0.00000015
# rPT2 -0.00045516 0.00000012 -0.00051464 0.00000033 -0.00053843 0.00000020 -0.00062296 0.00000031 -0.00033681 0.00000008 -0.00069761 0.00000010 -0.00075916 0.00000008 -0.00861825 0.00000010 -0.00035540 0.00000060 -0.00040321 0.00000015
#
# E+PT2 -14.65170623 0.00000012 -14.45778202 0.00000033 -14.45778170 0.00000020 -14.45779004 0.00000031 -14.40258899 0.00000008 -14.39028917 0.00000010 -14.39029929 0.00000008 -14.39094105 0.00000010 -14.37698618 0.00000060 -14.37698474 0.00000015
# E+rPT2 -14.65170620 0.00000012 -14.45778199 0.00000033 -14.45778167 0.00000020 -14.45778999 0.00000031 -14.40258898 0.00000008 -14.39028911 0.00000010 -14.39029922 0.00000008 -14.39093070 0.00000010 -14.37698617 0.00000060 -14.37698472 0.00000015
# Excit. (au) 0.00000000 0.00000017 0.19392421 0.00000035 0.19392453 0.00000024 0.19391619 0.00000033 0.24911724 0.00000015 0.26141705 0.00000016 0.26140694 0.00000014 0.26076518 0.00000016 0.27472004 0.00000062 0.27472149 0.00000019
# Excit. (eV) 0.00000000 0.00000471 5.27694857 0.00000964 5.27695723 0.00000648 5.27673042 0.00000905 6.77882797 0.00000405 7.11352314 0.00000437 7.11324783 0.00000391 7.09578479 0.00000434 7.47551611 0.00001679 7.47555548 0.00000521
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 33185
N_states = 10
N_sop = 8352
* State 1
< S^2 > = 3.230149847060883E-017
E = -14.6512510375153
Variance = 4.747507632642692E-003 +/- 2.256039480500083E-006
PT norm = 7.692080514240383E-003 +/- 4.451933784201371E-007
PT2 = -4.551906321368107E-004 +/- 1.222947721018745E-007
rPT2 = -4.551637009642351E-004 +/- 1.222875365803588E-007
E+PT2 = -14.6517062281475 +/- 1.222947721018745E-007
E+rPT2 = -14.6517062012163 +/- 1.222875365803588E-007
* State 2
< S^2 > = 1.040758724570598E-013
E = -14.4572673495906
Variance = 5.971324865172952E-003 +/- 5.881603560977518E-006
PT norm = 7.505626408792765E-003 +/- 1.276126880755592E-006
PT2 = -5.146695992369971E-004 +/- 3.323288265134939E-007
rPT2 = -5.146406072528708E-004 +/- 3.323101060138233E-007
E+PT2 = -14.4577820191898 +/- 3.323288265134939E-007
E+rPT2 = -14.4577819901979 +/- 3.323101060138233E-007
* State 3
< S^2 > = 5.983458011155334E-012
E = -14.4572432344117
Variance = 6.231174506527870E-003 +/- 3.670767558616662E-006
PT norm = 7.699310014266101E-003 +/- 7.522849356127455E-007
PT2 = -5.384662953756855E-004 +/- 2.044374172690985E-007
rPT2 = -5.384343773224831E-004 +/- 2.044252990651979E-007
E+PT2 = -14.4577817007071 +/- 2.044374172690985E-007
E+rPT2 = -14.4577816687890 +/- 2.044252990651979E-007
* State 4
< S^2 > = 1.022321271757787E-010
E = -14.4571670318663
Variance = 7.207276542121099E-003 +/- 5.473157308842709E-006
PT norm = 8.315628791044439E-003 +/- 1.067478683894526E-006
PT2 = -6.230042444664093E-004 +/- 3.093302805433098E-007
rPT2 = -6.229611668997011E-004 +/- 3.093088919317341E-007
E+PT2 = -14.4577900361107 +/- 3.093302805433098E-007
E+rPT2 = -14.4577899930332 +/- 3.093088919317341E-007
* State 5
< S^2 > = 4.398739912203969E-013
E = -14.4022521708768
Variance = 4.121078835165374E-003 +/- 1.438996762668768E-006
PT norm = 5.797152072666756E-003 +/- 4.402824150416621E-007
PT2 = -3.368192383150957E-004 +/- 8.499208665114535E-008
rPT2 = -3.368079192207333E-004 +/- 8.498923042044525E-008
E+PT2 = -14.4025889901151 +/- 8.499208665114535E-008
E+rPT2 = -14.4025889787960 +/- 8.498923042044525E-008
* State 6
< S^2 > = 4.243380269535664E-014
E = -14.3895914973997
Variance = 7.552886532364939E-003 +/- 1.860368670180442E-006
PT norm = 9.534572283385506E-003 +/- 3.184257737090722E-007
PT2 = -6.976770220531286E-004 +/- 1.039792967795768E-007
rPT2 = -6.976136033478002E-004 +/- 1.039698450817650E-007
E+PT2 = -14.3902891744218 +/- 1.039792967795768E-007
E+rPT2 = -14.3902891110031 +/- 1.039698450817650E-007
* State 7
< S^2 > = 1.009847679308647E-013
E = -14.3895400597652
Variance = 8.138808426608682E-003 +/- 1.508606345757974E-006
PT norm = 9.916550645175925E-003 +/- 2.034178745664922E-007
PT2 = -7.592321882120081E-004 +/- 7.551183628302495E-008
rPT2 = -7.591575341961000E-004 +/- 7.550441133198277E-008
E+PT2 = -14.3902992919535 +/- 7.551183628302495E-008
E+rPT2 = -14.3902992172994 +/- 7.550441133198277E-008
* State 8
< S^2 > = 4.309572430124964E-012
E = -14.3823124494342
Variance = 0.105878998023926 +/- 1.712361731141236E-006
PT norm = 3.464474772311929E-002 +/- 9.169084024582462E-008
PT2 = -8.628596838524001E-003 +/- 1.025018064329443E-007
rPT2 = -8.618252707071105E-003 +/- 1.023789252531019E-007
E+PT2 = -14.3909410462727 +/- 1.025018064329443E-007
E+rPT2 = -14.3909307021412 +/- 1.023789252531019E-007
* State 9
< S^2 > = 5.536726004369468E-012
E = -14.3766307704729
Variance = 4.527786501110546E-003 +/- 1.170272655303905E-005
PT norm = 5.821063545773737E-003 +/- 2.822904978535236E-006
PT2 = -3.554127472195178E-004 +/- 6.046512731164669E-007
rPT2 = -3.554007045445467E-004 +/- 6.046307853348386E-007
E+PT2 = -14.3769861832201 +/- 6.046512731164669E-007
E+rPT2 = -14.3769861711775 +/- 6.046307853348386E-007
* State 10
< S^2 > = 1.963601172627069E-012
E = -14.3765815139309
Variance = 5.153954721671756E-003 +/- 2.556847003311023E-006
PT norm = 6.153340697401223E-003 +/- 7.017953185037963E-007
PT2 = -4.032225372133160E-004 +/- 1.471903277004754E-007
rPT2 = -4.032072703338141E-004 +/- 1.471847547555394E-007
E+PT2 = -14.3769847364681 +/- 1.471903277004754E-007
E+rPT2 = -14.3769847212012 +/- 1.471847547555394E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.193983687924716 5.27856707406315
Delta E = 0.194007803103641 5.27922328176197
Delta E = 0.194084005649058 5.28129685945039
Delta E = 0.248998866638503 6.77560692333647
Delta E = 0.261659540115613 7.12012153106817
Delta E = 0.261710977750084 7.12152122094208
Delta E = 0.268938588081157 7.31819459242972
Delta E = 0.274620267042412 7.47280101223299
Delta E = 0.274669523584423 7.47414135153484
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193924208957615 5.27694856829756
Delta E = 0.193924527440402 5.27695723465900
Delta E = 0.193916192036728 5.27673041668346
Delta E = 0.249117238032325 6.77882797428473
Delta E = 0.261417053725696 7.11352313773203
Delta E = 0.261406936194009 7.11324782556426
Delta E = 0.260765181874770 7.09578479423718
Delta E = 0.274720044927329 7.47551610783550
Delta E = 0.274721491679346 7.47555547597849
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193924211018427 5.27694862437513
Delta E = 0.193924532427283 5.27695737035900
Delta E = 0.193916208183123 5.27673085604942
Delta E = 0.249117222420247 6.77882754945829
Delta E = 0.261417090213229 7.11352413060877
Delta E = 0.261406983916853 7.11324912416950
Delta E = 0.260775499075051 7.09606553966625
Delta E = 0.274720030038832 7.47551570269870
Delta E = 0.274721480015054 7.47555515857680
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6586747745240
Vee = 4.39774978580462
Vecp = 0.000000000000000E+000
T = 14.6096739512040
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0577409824945
Vee = 4.18386752103991
Vecp = 0.000000000000000E+000
T = 14.4166061118639
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0576185789098
Vee = 4.18386276158897
Vecp = 0.000000000000000E+000
T = 14.4165125829091
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0569496066854
Vee = 4.18364616182257
Vecp = 0.000000000000000E+000
T = 14.4161364129965
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.4988078593653
Vee = 3.72929931581158
Vecp = 0.000000000000000E+000
T = 14.3672563726769
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8370544354658
Vee = 4.08751537277188
Vecp = 0.000000000000000E+000
T = 14.3599475652942
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8367770896634
Vee = 4.08788203134821
Vecp = 0.000000000000000E+000
T = 14.3593549985499
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.8161834045329
Vee = 4.08514334879234
Vecp = 0.000000000000000E+000
T = 14.3487276063064
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.3915794178362
Vee = 3.68200227072477
Vecp = 0.000000000000000E+000
T = 14.3329463766385
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.3921667925945
Vee = 3.68257383489599
Vecp = 0.000000000000000E+000
T = 14.3330114437676
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0009 -14.65168006
-0.0023 -14.65164020
-0.0043 -14.65166464
-0.0073 -14.65165790
-0.0158 -14.65156713
-0.0001 -14.63247747
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0011 -14.45775226 0.19392781 5.27704643
-0.0025 -14.45773813 0.19390206 5.27634599
-0.0046 -14.45772056 0.19394408 5.27748937
-0.0084 -14.45766295 0.19399495 5.27887363
-0.0157 -14.45748317 0.19408396 5.28129557
-0.0750 -14.45772251 0.17475496 4.75532648
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0012 -14.45774573 0.19393433 5.27722408
-0.0026 -14.45774119 0.19389901 5.27626286
-0.0050 -14.45770853 0.19395611 5.27781665
-0.0088 -14.45765770 0.19400020 5.27901649
-0.0136 -14.45780402 0.19376311 5.27256495
-0.0707 -14.45772690 0.17475056 4.75520690
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0013 -14.45775572 0.19392435 5.27695230
-0.0028 -14.45773492 0.19390528 5.27643336
-0.0050 -14.45772512 0.19393952 5.27736516
-0.0096 -14.45766718 0.19399072 5.27875846
-0.0142 -14.45775725 0.19380988 5.27383761
-0.0762 -14.45736593 0.17511153 4.76502943
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0007 -14.40258476 0.24909530 6.77823104
-0.0014 -14.40258268 0.24905752 6.77720288
-0.0034 -14.40254836 0.24911628 6.77880188
-0.0061 -14.40260289 0.24905501 6.77713467
-0.0108 -14.40263246 0.24893467 6.77385996
-0.0517 -14.40208367 0.23039380 6.26933700
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0014 -14.39024841 0.26143166 7.11392049
-0.0030 -14.39026868 0.26137152 7.11228400
-0.0053 -14.39028509 0.26137955 7.11250258
-0.0075 -14.39035062 0.26130728 7.11053602
-0.0110 -14.39347855 0.25808858 7.02295066
-0.0436 -14.38999004 0.24248743 6.59842162
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0015 -14.39027574 0.26140432 7.11317663
-0.0034 -14.39026530 0.26137489 7.11237588
-0.0059 -14.39029451 0.26137012 7.11224613
-0.0079 -14.39035099 0.26130692 7.11052612
-0.0111 -14.39357169 0.25799544 7.02041618
-0.0516 -14.38888419 0.24359328 6.62851329
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0011 -14.37490783 0.27677223 7.53135903
-0.0023 -14.37365767 0.27798253 7.56429291
-0.0042 -14.37245826 0.27920637 7.59759540
-0.0073 -14.37341793 0.27823997 7.57129825
-0.0119 -14.37685720 0.27470993 7.47524088
-0.0500 -14.37848110 0.25399636 6.91159580
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0012 -14.37699095 0.27468912 7.47467446
-0.0024 -14.37699493 0.27464527 7.47348137
-0.0042 -14.37703828 0.27462636 7.47296683
-0.0072 -14.37707628 0.27458162 7.47174933
-0.0314 -14.37525538 0.27631176 7.51882879
-0.0060 -14.36139313 0.27108434 7.37658344
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0012 -14.37698925 0.27469081 7.47472059
-0.0025 -14.37699541 0.27464479 7.47346833
-0.0045 -14.37701978 0.27464485 7.47347006
-0.0073 -14.37709023 0.27456767 7.47136984
-0.0369 -14.37537620 0.27619093 7.51554090
-0.0200 -14.37134639 0.26113108 7.10574132
=========== =================== =================== ===================
* Number of unique alpha determinants 1662
* Number of unique beta determinants 1662
.. >>>>> [ RES MEM : 2.876705 GB ] [ VIRT MEM : 5.650497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.292793 s ] [ CPU TIME: 12418.722177 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 66500
* Number of threads for diagonalization 28
* Memory(Gb) 0.9471286348998547
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.4572324828 0.000003 0.431E-04 -14.4572186585 0.000002 0.427E-04 -14.4571178476 0.000004 0.499E-04 -14.3884917916 0.001139 0.472E-02 -14.3805305868 0.003947 0.173E+00 -14.3759012603 0.000066 0.159E-03 -14.3756977383 0.000082 0.143E-03 -14.3690196224 0.019182 0.748E+01 -14.3326052812 0.065538 0.117E+02 -14.2492541990 0.000628 0.110E+01
1 -14.5761954574 0.032184 0.942E+01 -14.4575558892 0.000000 0.143E-04 -14.4575397575 0.000000 0.125E-04 -14.4574985807 0.000000 0.632E-05 -14.3899138596 0.000115 0.438E-02 -14.3888021014 0.001480 0.235E+00 -14.3864741706 0.033017 0.560E+01 -14.3773470508 0.003940 0.455E+00 -14.3767612966 0.000010 0.779E-03 -14.3767586442 0.000006 0.332E-03
2 -14.6422933407 0.002030 0.491E-02 -14.4575683395 0.000000 0.507E-05 -14.4575525817 0.000000 0.368E-05 -14.4575149303 0.000000 0.972E-06 -14.3999320863 0.000834 0.363E-01 -14.3899895536 0.000035 0.360E-03 -14.3897417960 0.000167 0.201E-02 -14.3885310744 0.000734 0.195E-01 -14.3827328679 0.005554 0.510E+00 -14.3812469946 0.003977 0.299E+00
3 -14.6501115573 0.000281 0.347E-03 -14.4575707087 0.000000 0.308E-06 -14.4575553080 0.000000 0.331E-06 -14.4575180948 0.000000 0.264E-06 -14.4019633982 0.000105 0.464E-02 -14.3900260004 0.000010 0.407E-04 -14.3899619805 0.000021 0.280E-03 -14.3897532571 0.000124 0.239E-02 -14.3871580164 0.000779 0.559E-01 -14.3839704451 0.000215 0.114E-01
4 -14.6511601357 0.000079 0.629E-04 -14.4575714430 0.000000 0.107E-06 -14.4575561120 0.000000 0.755E-07 -14.4575190633 0.000000 0.890E-07 -14.4022948860 0.000024 0.117E-03 -14.3900338664 0.000004 0.200E-05 -14.3900038083 0.000006 0.176E-04 -14.3899619979 0.000018 0.900E-04 -14.3880183378 0.000142 0.198E-02 -14.3843578304 0.000056 0.812E-04
5 -14.6513797636 0.000032 0.194E-04 -14.4575716871 0.000000 0.254E-07 -14.4575563481 0.000000 0.249E-07 -14.4575193600 0.000000 0.343E-07 -14.4023848624 0.000012 0.634E-04 -14.3900380268 0.000002 0.268E-05 -14.3900199679 0.000003 0.146E-04 -14.3900046654 0.000007 0.126E-04 -14.3882319421 0.000063 0.402E-03 -14.3845145255 0.000036 0.282E-03
6 -14.6514695667 0.000013 0.838E-05 -14.4575717861 0.000000 0.115E-07 -14.4575564497 0.000000 0.908E-08 -14.4575194861 0.000000 0.126E-07 -14.4024305924 0.000007 0.131E-04 -14.3900418923 0.000001 0.679E-05 -14.3900268159 0.000002 0.155E-04 -14.3900183877 0.000003 0.584E-05 -14.3883344991 0.000029 0.120E-03 -14.3845972626 0.000023 0.141E-03
7 -14.6515112505 0.000004 0.336E-05 -14.4575718256 0.000000 0.343E-08 -14.4575564893 0.000000 0.353E-08 -14.4575195319 0.000000 0.530E-08 -14.4024517472 0.000005 0.137E-04 -14.3900445439 0.000001 0.881E-06 -14.3900291888 0.000001 0.176E-05 -14.3900244680 0.000001 0.443E-05 -14.3883864001 0.000013 0.275E-04 -14.3846324798 0.000014 0.823E-04
8 -14.6515285001 0.000002 0.156E-05 -14.4575718387 0.000000 0.288E-08 -14.4575565036 0.000000 0.184E-08 -14.4575195477 0.000000 0.157E-08 -14.4024604860 0.000003 0.368E-05 -14.3900461180 0.000000 0.187E-05 -14.3900303223 0.000001 0.201E-05 -14.3900269039 0.000001 0.105E-05 -14.3884069199 0.000006 0.494E-04 -14.3846474889 0.000009 0.189E-04
9 -14.6515374855 0.000001 0.985E-06 -14.4575718441 0.000000 0.399E-09 -14.4575565093 0.000000 0.373E-09 -14.4575195540 0.000000 0.390E-09 -14.4024651909 0.000002 0.108E-05 -14.3900470510 0.000000 0.103E-05 -14.3900309818 0.000000 0.124E-05 -14.3900280230 0.000000 0.335E-06 -14.3884161775 0.000003 0.887E-05 -14.3846558998 0.000006 0.280E-05
10 -14.6515439315 0.000001 0.669E-06 -14.4575718457 0.000000 0.166E-09 -14.4575565109 0.000000 0.218E-09 -14.4575195557 0.000000 0.226E-09 -14.4024681931 0.000002 0.847E-06 -14.3900475317 0.000000 0.160E-06 -14.3900312921 0.000000 0.952E-07 -14.3900285694 0.000000 0.203E-06 -14.3884214653 0.000002 0.161E-04 -14.3846604787 0.000005 0.416E-05
11 -14.6515477920 0.000000 0.326E-06 -14.4575718465 0.000000 0.850E-10 -14.4575565115 0.000000 0.577E-10 -14.4575195566 0.000000 0.907E-10 -14.4024695475 0.000001 0.703E-06 -14.3900477291 0.000000 0.313E-07 -14.3900314171 0.000000 0.161E-07 -14.3900288085 0.000000 0.674E-07 -14.3884240167 0.000001 0.124E-05 -14.3846625825 0.000004 0.116E-05
12 -14.6515493063 0.000000 0.100E-06 -14.4575718468 0.000000 0.629E-10 -14.4575565117 0.000000 0.354E-10 -14.4575195570 0.000000 0.419E-10 -14.4024701044 0.000001 0.132E-06 -14.3900478151 0.000000 0.483E-07 -14.3900314645 0.000000 0.881E-08 -14.3900289027 0.000000 0.498E-07 -14.3884251696 0.000000 0.929E-06 -14.3846634154 0.000003 0.954E-06
13 -14.6515497743 0.000000 0.328E-07 -14.4575718470 0.000000 0.211E-10 -14.4575565118 0.000000 0.746E-11 -14.4575195572 0.000000 0.249E-10 -14.4024703148 0.000001 0.153E-06 -14.3900478477 0.000000 0.209E-07 -14.3900314816 0.000000 0.522E-08 -14.3900289385 0.000000 0.100E-07 -14.3884256682 0.000000 0.194E-06 -14.3846637497 0.000002 0.712E-06
14 -14.6515499279 0.000000 0.116E-07 -14.4575718470 0.000000 0.467E-11 -14.4575565118 0.000000 0.218E-11 -14.4575195573 0.000000 0.790E-11 -14.4024704118 0.000000 0.136E-06 -14.3900478586 0.000000 0.828E-08 -14.3900314871 0.000000 0.994E-09 -14.3900289510 0.000000 0.403E-08 -14.3884258781 0.000000 0.379E-06 -14.3846638694 0.000001 0.669E-06
1 -14.6515499706 0.000000 0.545E-08 -14.4575718470 0.000000 0.430E-11 -14.4575565119 0.000000 0.187E-11 -14.4575195573 0.000000 0.594E-11 -14.4024704526 0.000000 0.406E-06 -14.3900478614 0.000000 0.189E-07 -14.3900314887 0.000000 0.654E-09 -14.3900289545 0.000000 0.105E-07 -14.3884259386 0.000000 0.343E-06 -14.3846639289 0.000001 0.265E-05
2 -14.6515499990 0.000000 0.302E-08 -14.4575718470 0.000000 0.414E-11 -14.4575565119 0.000000 0.536E-11 -14.4575195573 0.000000 0.345E-11 -14.4024704833 0.000000 0.258E-06 -14.3900478630 0.000000 0.131E-07 -14.3900314896 0.000000 0.113E-07 -14.3900289567 0.000000 0.231E-07 -14.3884259726 0.000000 0.511E-06 -14.3846639595 0.000001 0.846E-06
3 -14.6515500135 0.000000 0.133E-08 -14.4575718470 0.000000 0.123E-11 -14.4575565119 0.000000 0.100E-11 -14.4575195573 0.000000 0.203E-11 -14.4024705044 0.000000 0.190E-06 -14.3900478637 0.000000 0.709E-08 -14.3900314901 0.000000 0.995E-08 -14.3900289578 0.000000 0.110E-07 -14.3884259882 0.000000 0.173E-06 -14.3846639734 0.000001 0.271E-06
4 -14.6515500194 0.000000 0.529E-09 -14.4575718470 0.000000 0.389E-12 -14.4575565119 0.000000 0.167E-12 -14.4575195573 0.000000 0.438E-12 -14.4024705173 0.000000 0.574E-07 -14.3900478641 0.000000 0.172E-08 -14.3900314904 0.000000 0.836E-09 -14.3900289585 0.000000 0.183E-08 -14.3884259981 0.000000 0.859E-07 -14.3846639817 0.000000 0.346E-06
5 -14.6515500216 0.000000 0.208E-09 -14.4575718470 0.000000 0.152E-12 -14.4575565119 0.000000 0.707E-13 -14.4575195573 0.000000 0.215E-12 -14.4024705247 0.000000 0.182E-07 -14.3900478643 0.000000 0.457E-09 -14.3900314906 0.000000 0.601E-09 -14.3900289588 0.000000 0.838E-09 -14.3884260029 0.000000 0.391E-07 -14.3846639878 0.000000 0.917E-07
6 -14.6515500225 0.000000 0.901E-10 -14.4575718470 0.000000 0.803E-13 -14.4575565119 0.000000 0.456E-13 -14.4575195573 0.000000 0.161E-12 -14.4024705296 0.000000 0.814E-08 -14.3900478644 0.000000 0.298E-09 -14.3900314906 0.000000 0.116E-09 -14.3900289590 0.000000 0.165E-09 -14.3884260055 0.000000 0.887E-08 -14.3846639947 0.000000 0.122E-07
7 -14.6515500228 0.000000 0.276E-10 -14.4575718470 0.000000 0.529E-13 -14.4575565119 0.000000 0.213E-13 -14.4575195573 -0.000000 0.587E-13 -14.4024705334 0.000000 0.332E-08 -14.3900478645 0.000000 0.465E-09 -14.3900314907 0.000000 0.243E-09 -14.3900289591 0.000000 0.327E-09 -14.3884260072 0.000000 0.760E-08 -14.3846640024 0.000000 0.438E-07
8 -14.6515500230 0.000000 0.985E-11 -14.4575718470 0.000000 0.147E-13 -14.4575565119 0.000000 0.930E-14 -14.4575195573 -0.000000 0.204E-13 -14.4024705362 0.000000 0.156E-08 -14.3900478646 0.000000 0.933E-10 -14.3900314907 0.000000 0.103E-09 -14.3900289592 0.000000 0.216E-09 -14.3884260082 0.000000 0.242E-08 -14.3846640088 0.000000 0.632E-08
9 -14.6515500230 -0.000000 0.350E-11 -14.4575718470 0.000000 0.679E-14 -14.4575565119 0.000000 0.602E-14 -14.4575195573 -0.000000 0.172E-13 -14.4024705378 0.000000 0.124E-08 -14.3900478646 0.000000 0.569E-10 -14.3900314908 0.000000 0.245E-10 -14.3900289592 0.000000 0.281E-10 -14.3884260087 0.000000 0.117E-08 -14.3846640125 0.000000 0.179E-08
10 -14.6515500230 -0.000000 0.109E-11 -14.4575718470 0.000000 0.276E-14 -14.4575565119 0.000000 0.590E-14 -14.4575195573 -0.000000 0.667E-14 -14.4024705384 0.000000 0.747E-09 -14.3900478646 0.000000 0.661E-10 -14.3900314908 0.000000 0.142E-10 -14.3900289592 0.000000 0.675E-11 -14.3884260090 0.000000 0.670E-09 -14.3846640142 0.000000 0.323E-08
11 -14.6515500230 -0.000000 0.320E-12 -14.4575718470 0.000000 0.131E-14 -14.4575565119 0.000000 0.983E-15 -14.4575195573 -0.000000 0.277E-14 -14.4024705387 0.000000 0.211E-09 -14.3900478647 0.000000 0.238E-10 -14.3900314908 0.000000 0.201E-10 -14.3900289592 0.000000 0.267E-10 -14.3884260092 0.000000 0.111E-08 -14.3846640150 0.000000 0.164E-08
12 -14.6515500230 -0.000000 0.109E-12 -14.4575718470 0.000000 0.456E-15 -14.4575565119 0.000000 0.698E-15 -14.4575195573 -0.000000 0.138E-14 -14.4024705389 0.000000 0.785E-10 -14.3900478647 0.000000 0.784E-11 -14.3900314908 0.000000 0.989E-11 -14.3900289592 -0.000000 0.133E-10 -14.3884260092 0.000000 0.166E-09 -14.3846640154 0.000000 0.255E-09
13 -14.6515500230 -0.000000 0.332E-13 -14.4575718470 0.000000 0.248E-15 -14.4575565119 0.000000 0.265E-15 -14.4575195573 -0.000000 0.423E-15 -14.4024705389 0.000000 0.521E-10 -14.3900478647 0.000000 0.246E-11 -14.3900314908 0.000000 0.136E-11 -14.3900289592 -0.000000 0.236E-11 -14.3884260093 0.000000 0.455E-10 -14.3846640155 0.000000 0.138E-09
14 -14.6515500230 -0.000000 0.128E-13 -14.4575718470 0.000000 0.902E-16 -14.4575565119 0.000000 0.426E-16 -14.4575195573 -0.000000 0.181E-15 -14.4024705389 0.000000 0.109E-09 -14.3900478647 -0.000000 0.525E-12 -14.3900314908 0.000000 0.103E-11 -14.3900289592 -0.000000 0.885E-12 -14.3884260093 0.000000 0.340E-10 -14.3846640156 0.000000 0.153E-09
1 -14.6515500230 -0.000000 0.528E-14 -14.4575718470 0.000000 0.421E-16 -14.4575565119 0.000000 0.351E-16 -14.4575195573 -0.000000 0.768E-16 -14.4024705390 0.000000 0.503E-10 -14.3900478647 -0.000000 0.433E-12 -14.3900314908 0.000000 0.522E-12 -14.3900289592 -0.000000 0.540E-12 -14.3884260093 0.000000 0.305E-10 -14.3846640156 0.000000 0.163E-09
2 -14.6515500230 -0.000000 0.226E-14 -14.4575718470 0.000000 0.156E-15 -14.4575565119 0.000000 0.675E-16 -14.4575195573 -0.000000 0.469E-15 -14.4024705390 0.000000 0.367E-10 -14.3900478647 -0.000000 0.784E-12 -14.3900314908 0.000000 0.382E-12 -14.3900289592 -0.000000 0.390E-12 -14.3884260093 0.000000 0.226E-10 -14.3846640156 0.000000 0.539E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.757004 GB ] [ VIRT MEM : 6.529919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 582.400975 s ] [ CPU TIME: 15942.341984 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.964394 GB ] [ VIRT MEM : 5.736450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 582.404284 s ] [ CPU TIME: 15942.434721 s ] <<<<< ..
* Energy of state 1 -14.65155002303008
* S^2 of state 1 -0.6262050749170601E-11
* Energy of state 2 -14.45757184704641
* S^2 of state 2 0.5317652194813647E-13
* Energy of state 3 -14.45755651186646
* S^2 of state 3 0.1517840061591737E-13
* Energy of state 4 -14.45751955730213
* S^2 of state 4 -0.3099631042980142E-12
* Energy of state 5 -14.40247053895568
* S^2 of state 5 0.1097555173749205E-09
* Energy of state 6 -14.39004786466617
* S^2 of state 6 -0.1288913345591112E-11
* Energy of state 7 -14.39003149076719
* S^2 of state 7 0.5066617003764910E-12
* Energy of state 8 -14.39002895922108
* S^2 of state 8 -0.5628372641394353E-11
* Energy of state 9 -14.38842600929095
* S^2 of state 9 0.7849192626481520E-11
* Energy of state 10 -14.38466401563108
* S^2 of state 10 0.2569626037824316E-10
* Saved determinants 66500
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.892883 GB ] [ VIRT MEM : 5.665226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 583.928382 s ] [ CPU TIME: 15964.204995 s ] <<<<< ..
* Number of generators 61621
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.034331 3.036492 2.077151
1.870152 3.228591 2.990104 3.094159 2.577784
2.668519
.. >>>>> [ RES MEM : 2.892883 GB ] [ VIRT MEM : 5.665226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 583.980368 s ] [ CPU TIME: 15965.603377 s ] <<<<< ..
* Number of selectors 61621
* pt2_n_tasks_max 7
* PT2 Energy denominator -14.65155002303008
* PT2 Energy denominator -14.45757184704641
* PT2 Energy denominator -14.45755651186646
* PT2 Energy denominator -14.45751955730213
* PT2 Energy denominator -14.40247053895568
* PT2 Energy denominator -14.39004786466617
* PT2 Energy denominator -14.39003149076719
* PT2 Energy denominator -14.39002895922108
* PT2 Energy denominator -14.38842600929095
* PT2 Energy denominator -14.38466401563108
.. >>>>> [ RES MEM : 3.036694 GB ] [ VIRT MEM : 5.806118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.096656 s ] [ CPU TIME: 15968.813602 s ] <<<<< ..
* Number of generators 19532
* Number of comb teeth 5
.. >>>>> [ RES MEM : 3.036694 GB ] [ VIRT MEM : 5.806118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.119709 s ] [ CPU TIME: 15969.453314 s ] <<<<< ..
* Number of selectors 19532
* pt2_n_tasks_max 2
* Number of tasks 19556
* Number of fragmented tasks 24
* Number of threads for PT2 28
* Memory (Gb) 0.3686411441862583
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651686 0.225E-04 0.001747 0.453E-03 0.000013 0.114E-05 2.3076
165 -14.651684 0.593E-06 0.001662 0.113E-04 0.000014 0.319E-07 3.3160
532 -14.651683 0.269E-06 0.001653 0.502E-05 0.000014 0.150E-07 4.3773
1002 -14.651684 0.220E-06 0.001661 0.412E-05 0.000014 0.122E-07 5.5189
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.092327 GB ] [ VIRT MEM : 5.922966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.072380 s ] [ CPU TIME: 16133.158654 s ] <<<<< ..
* Number of generators 36605
* Number of comb teeth 10
.. >>>>> [ RES MEM : 3.092327 GB ] [ VIRT MEM : 5.922966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.098705 s ] [ CPU TIME: 16133.837500 s ] <<<<< ..
* Number of selectors 36605
* pt2_n_tasks_max 4
* Number of tasks 36830
* Number of fragmented tasks 123
* Number of threads for PT2 28
* Memory (Gb) 0.3858302397653460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457741 0.151E-04 0.001996 0.186E-03 0.000017 0.119E-05 2.9148
17 -14.457761 0.993E-05 0.002434 0.203E-03 0.000018 0.517E-06 3.9534
93 -14.457760 0.195E-05 0.002400 0.337E-04 0.000018 0.114E-06 4.9878
125 -14.457760 0.167E-05 0.002399 0.287E-04 0.000018 0.978E-07 6.1346
261 -14.457758 0.374E-06 0.002360 0.666E-05 0.000018 0.212E-07 7.5152
627 -14.457758 0.252E-06 0.002364 0.450E-05 0.000018 0.143E-07 8.6688
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.118168 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.592463 s ] [ CPU TIME: 16395.582401 s ] <<<<< ..
* Number of generators 36903
* Number of comb teeth 11
.. >>>>> [ RES MEM : 3.118168 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.618588 s ] [ CPU TIME: 16396.308396 s ] <<<<< ..
* Number of selectors 36903
* pt2_n_tasks_max 4
* Number of tasks 37152
* Number of fragmented tasks 137
* Number of threads for PT2 28
* Memory (Gb) 0.3861203149333596
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457741 0.211E-05 0.002250 0.533E-04 0.000018 0.237E-06 2.9884
19 -14.457750 0.408E-05 0.002429 0.730E-04 0.000019 0.234E-06 4.1534
74 -14.457756 0.844E-06 0.002520 0.148E-04 0.000019 0.494E-07 5.3702
199 -14.457759 0.107E-05 0.002572 0.185E-04 0.000019 0.630E-07 6.3940
233 -14.457760 0.408E-06 0.002591 0.728E-05 0.000019 0.231E-07 7.4635
540 -14.457760 0.257E-06 0.002590 0.456E-05 0.000019 0.146E-07 8.5806
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.125187 GB ] [ VIRT MEM : 5.988827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 608.876728 s ] [ CPU TIME: 16651.877816 s ] <<<<< ..
* Number of generators 36031
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.125187 GB ] [ VIRT MEM : 5.988827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 608.903244 s ] [ CPU TIME: 16652.588106 s ] <<<<< ..
* Number of selectors 36031
* pt2_n_tasks_max 4
* Number of tasks 36240
* Number of fragmented tasks 103
* Number of threads for PT2 28
* Memory (Gb) 0.3852715319767595
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457774 0.679E-05 0.003187 0.156E-03 0.000024 0.247E-06 2.7677
24 -14.457763 0.474E-05 0.003087 0.819E-04 0.000023 0.280E-06 3.8194
84 -14.457764 0.221E-05 0.003094 0.383E-04 0.000023 0.129E-06 4.9327
186 -14.457763 0.474E-06 0.003082 0.868E-05 0.000023 0.264E-07 6.1501
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.157009 GB ] [ VIRT MEM : 5.969833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 615.728211 s ] [ CPU TIME: 16841.669177 s ] <<<<< ..
* Number of generators 18137
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.157009 GB ] [ VIRT MEM : 5.969833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 615.751041 s ] [ CPU TIME: 16842.302511 s ] <<<<< ..
* Number of selectors 18137
* pt2_n_tasks_max 2
* Number of tasks 18169
* Number of fragmented tasks 32
* Number of threads for PT2 28
* Memory (Gb) 0.3672833516821266
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.402584 0.484E-05 0.001478 0.802E-04 0.000011 0.302E-06 2.0268
290 -14.402580 0.278E-06 0.001427 0.480E-05 0.000010 0.164E-07 3.0906
760 -14.402580 0.161E-06 0.001425 0.279E-05 0.000010 0.946E-08 4.2740
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.126904 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 620.795911 s ] [ CPU TIME: 16981.148711 s ] <<<<< ..
* Number of generators 22641
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.126904 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 620.821728 s ] [ CPU TIME: 16981.844936 s ] <<<<< ..
* Number of selectors 22641
* pt2_n_tasks_max 3
* Number of tasks 22689
* Number of fragmented tasks 24
* Number of threads for PT2 28
* Memory (Gb) 0.3719530555233359
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390212 0.111E-05 0.001791 0.195E-04 0.000018 0.722E-07 2.2719
87 -14.390262 0.111E-05 0.002665 0.193E-04 0.000021 0.664E-07 3.3075
247 -14.390261 0.166E-06 0.002652 0.271E-05 0.000021 0.106E-07 4.3798
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.031345 GB ] [ VIRT MEM : 5.910839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626.157722 s ] [ CPU TIME: 17129.768277 s ] <<<<< ..
* Number of generators 22885
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.031345 GB ] [ VIRT MEM : 5.910839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626.180746 s ] [ CPU TIME: 17130.384477 s ] <<<<< ..
* Number of selectors 22885
* pt2_n_tasks_max 3
* Number of tasks 22957
* Number of fragmented tasks 36
* Number of threads for PT2 28
* Memory (Gb) 0.3721905721351504
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390258 0.337E-04 0.002715 0.526E-03 0.000023 0.221E-05 2.0648
63 -14.390260 0.166E-05 0.002815 0.274E-04 0.000023 0.105E-06 3.3314
222 -14.390261 0.153E-06 0.002839 0.259E-05 0.000023 0.934E-08 4.3931
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.062668 GB ] [ VIRT MEM : 5.942581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.453675 s ] [ CPU TIME: 17276.167713 s ] <<<<< ..
* Number of generators 22744
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.062668 GB ] [ VIRT MEM : 5.942581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.480302 s ] [ CPU TIME: 17276.864511 s ] <<<<< ..
* Number of selectors 22744
* pt2_n_tasks_max 3
* Number of tasks 22808
* Number of fragmented tasks 32
* Number of threads for PT2 28
* Memory (Gb) 0.3720533061027527
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390287 0.703E-04 0.003559 0.146E-02 0.000023 0.341E-05 2.1581
65 -14.390261 0.137E-05 0.002900 0.237E-04 0.000023 0.826E-07 3.2553
176 -14.390261 0.479E-06 0.002894 0.831E-05 0.000023 0.284E-07 4.3169
442 -14.390261 0.906E-07 0.002897 0.158E-05 0.000023 0.541E-08 5.3805
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.367439 s ] [ CPU TIME: 17439.272594 s ] <<<<< ..
* Number of generators 21831
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.387570 s ] [ CPU TIME: 17439.819180 s ] <<<<< ..
* Number of selectors 21831
* pt2_n_tasks_max 3
* Number of tasks 21893
* Number of fragmented tasks 31
* Number of threads for PT2 28
* Memory (Gb) 0.3711647069826722
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390408 0.336E-04 0.026678 0.591E-03 0.000161 0.186E-05 2.2026
27 -14.390413 0.237E-05 0.026806 0.396E-04 0.000161 0.145E-06 3.3755
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.040852 GB ] [ VIRT MEM : 5.923027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 641.635908 s ] [ CPU TIME: 17557.496037 s ] <<<<< ..
* Number of generators 21534
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.040852 GB ] [ VIRT MEM : 5.923027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 641.658964 s ] [ CPU TIME: 17558.135897 s ] <<<<< ..
* Number of selectors 21534
* pt2_n_tasks_max 3
* Number of tasks 21594
* Number of fragmented tasks 30
* Number of threads for PT2 28
* Memory (Gb) 0.3708756051212549
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390746 0.239E-04 0.083537 0.422E-03 0.000460 0.133E-05 2.2214
91 -14.390776 0.105E-05 0.084078 0.175E-04 0.000462 0.655E-07 3.5260
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.353619199861115E-005 -4.325750480979999E-014 1.854200108496709E-014
-2.612180376419219E-014 3.499495123782056E-006 -1.498277219577139E-007
-2.923130047371638E-007 -1.393930756902129E-007 5.623176875099525E-007
-5.370911794156470E-007
-4.325750480979999E-014 1.768932038720722E-005 3.213420108201148E-008
4.274221289060808E-008 9.578928430766346E-011 -6.368997905145435E-013
4.961784581017556E-013 1.951369478811372E-013 5.445532058051674E-011
-6.351185384448501E-010
1.854200108496709E-014 3.213420108201148E-008 1.930005362642889E-005
-1.399144973566824E-007 5.418067050669859E-010 -3.418861909642646E-013
2.967107917462772E-013 -3.041485661294825E-013 -1.604425077875159E-010
2.994235795591792E-009
-2.612180376419219E-014 4.274221289060808E-008 -1.399144973566824E-007
2.342597213261595E-005 -4.928679746432106E-010 -5.891203130578714E-014
-5.064119027680770E-013 2.904819050017375E-013 3.570919419152763E-010
-9.672976880443978E-010
3.499495123782056E-006 9.578928430766346E-011 5.418067050669859E-010
-4.928679746432106E-010 1.042463974595300E-005 3.648223589817354E-008
-2.224623413092598E-007 4.773702477277653E-008 -1.015485648366848E-007
-4.168955157723255E-007
-1.498277219577139E-007 -6.368997905145435E-013 -3.418861909642646E-013
-5.891203130578714E-014 3.648223589817354E-008 2.105005239698063E-005
-3.470826624783957E-007 -1.939130311932019E-007 -3.912136333799595E-007
-3.591473016222258E-007
-2.923130047371638E-007 4.961784581017556E-013 2.967107917462772E-013
-5.064119027680770E-013 -2.224623413092598E-007 -3.470826624783957E-007
2.280004231172243E-005 -2.990215215976344E-007 -5.852902919230229E-007
1.813873829730737E-007
-1.393930756902129E-007 1.951369478811372E-013 -3.041485661294825E-013
2.904819050017375E-013 4.773702477277653E-008 -1.939130311932019E-007
-2.990215215976344E-007 2.263157510956684E-005 -7.891770670552944E-007
-3.748820490037371E-007
5.623176875099525E-007 5.445532058051674E-011 -1.604425077875159E-010
3.570919419152763E-010 -1.015485648366848E-007 -3.912136333799595E-007
-5.852902919230229E-007 -7.891770670552944E-007 1.613585846763968E-004
-6.838281849148744E-007
-5.370911794156470E-007 -6.351185384448501E-010 2.994235795591792E-009
-9.672976880443978E-010 -4.168955157723255E-007 -3.591473016222258E-007
1.813873829730737E-007 -3.748820490037371E-007 -6.838281849148744E-007
4.621659705139139E-004
-------
.. >>>>> [ RES MEM : 2.948360 GB ] [ VIRT MEM : 5.715145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 646.025322 s ] [ CPU TIME: 17679.133582 s ] <<<<< ..
* Number of generators 61621
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.034331 3.036492 2.077151
1.870152 3.228591 2.990104 3.094159 2.577784
2.668519
.. >>>>> [ RES MEM : 2.948360 GB ] [ VIRT MEM : 5.715145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 646.055069 s ] [ CPU TIME: 17679.931839 s ] <<<<< ..
* Number of selectors 61621
* pt2_n_tasks_max 7
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.034331 3.036492 2.077151
1.870152 3.228591 2.990104 3.094159 2.577784
2.668519
* Correlation ratio 0.9983035506375750
Summary at N_det = 66500
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.65155002 -14.45757185 -14.45755651 -14.45751956 -14.40247054 -14.39004786 -14.39003149 -14.39002896 -14.38842601 -14.38466402
# Excit. (au) 0.00000000 0.19397818 0.19399351 0.19403047 0.24907948 0.26150216 0.26151853 0.26152106 0.26312401 0.26688601
# Excit. (eV) 0.00000000 5.27841709 5.27883438 5.27983996 6.77780064 7.11583895 7.11628451 7.11635340 7.15997190 7.26234101
# PT2 -0.00013367 0.00000020 -0.00018592 0.00000023 -0.00020331 0.00000023 -0.00024350 0.00000036 -0.00010941 0.00000015 -0.00021319 0.00000016 -0.00022921 0.00000012 -0.00023244 0.00000009 -0.00198643 0.00000016 -0.00611168 0.00000026
# rPT2 -0.00013367 0.00000020 -0.00018592 0.00000023 -0.00020331 0.00000023 -0.00024349 0.00000036 -0.00010941 0.00000015 -0.00021318 0.00000016 -0.00022920 0.00000012 -0.00023244 0.00000009 -0.00198611 0.00000016 -0.00610886 0.00000026
#
# E+PT2 -14.65168369 0.00000020 -14.45775777 0.00000023 -14.45775982 0.00000023 -14.45776305 0.00000036 -14.40257995 0.00000015 -14.39026105 0.00000016 -14.39026070 0.00000012 -14.39026140 0.00000009 -14.39041244 0.00000016 -14.39077570 0.00000026
# E+rPT2 -14.65168369 0.00000020 -14.45775776 0.00000023 -14.45775982 0.00000023 -14.45776305 0.00000036 -14.40257994 0.00000015 -14.39026105 0.00000016 -14.39026069 0.00000012 -14.39026140 0.00000009 -14.39041212 0.00000016 -14.39077287 0.00000026
# Excit. (au) 0.00000000 0.00000029 0.19392593 0.00000031 0.19392387 0.00000030 0.19392064 0.00000042 0.24910375 0.00000025 0.26142264 0.00000026 0.26142300 0.00000024 0.26142229 0.00000022 0.26127126 0.00000026 0.26090800 0.00000033
# Excit. (eV) 0.00000000 0.00000777 5.27699536 0.00000834 5.27693941 0.00000827 5.27685147 0.00001130 6.77846091 0.00000683 7.11367528 0.00000699 7.11368485 0.00000645 7.11366570 0.00000602 7.10955578 0.00000705 7.09967102 0.00000900
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 66500
N_states = 10
N_sop = 15759
* State 1
< S^2 > = -6.262050749170601E-012
E = -14.6515500230301
Variance = 1.661237741206905E-003 +/- 3.772527185288204E-006
PT norm = 3.679156424863063E-003 +/- 1.516532818795330E-006
PT2 = -1.336713590346411E-004 +/- 2.017887382591095E-007
rPT2 = -1.336695496579525E-004 +/- 2.017860068449782E-007
E+PT2 = -14.6516836943891 +/- 2.017887382591095E-007
E+rPT2 = -14.6516836925797 +/- 2.017860068449782E-007
* State 2
< S^2 > = 5.317652194813647E-014
E = -14.4575718470464
Variance = 2.363029468824990E-003 +/- 4.109949078835052E-006
PT norm = 4.205867376321704E-003 +/- 1.555423781323165E-006
PT2 = -1.859189230313832E-004 +/- 2.306242229837634E-007
rPT2 = -1.859156343101629E-004 +/- 2.306201434701578E-007
E+PT2 = -14.4577577659694 +/- 2.306242229837634E-007
E+rPT2 = -14.4577577626807 +/- 2.306201434701578E-007
* State 3
< S^2 > = 1.517840061591737E-014
E = -14.4575565118665
Variance = 2.588838545229480E-003 +/- 4.028550209557156E-006
PT norm = 4.393182630670946E-003 +/- 1.474896127917489E-006
PT2 = -2.033100458958805E-004 +/- 2.270912291105114E-007
rPT2 = -2.033061220768218E-004 +/- 2.270868463221995E-007
E+PT2 = -14.4577598219124 +/- 2.270912291105114E-007
E+rPT2 = -14.4577598179885 +/- 2.270868463221995E-007
* State 4
< S^2 > = -3.099631042980142E-013
E = -14.4575195573021
Variance = 3.077850266435614E-003 +/- 6.596807281457392E-006
PT norm = 4.840038443299387E-003 +/- 2.101078205826000E-006
PT2 = -2.434965506157089E-004 +/- 3.627620776297977E-007
rPT2 = -2.434908466059218E-004 +/- 3.627535797745469E-007
E+PT2 = -14.4577630538527 +/- 3.627620776297977E-007
E+rPT2 = -14.4577630481487 +/- 3.627535797745469E-007
* State 5
< S^2 > = 1.097555173749205E-010
E = -14.4024705389557
Variance = 1.426380151641862E-003 +/- 2.608261805543145E-006
PT norm = 3.228721069704381E-003 +/- 1.351216247246976E-006
PT2 = -1.094067027527907E-004 +/- 1.492353004093542E-007
rPT2 = -1.094055622392181E-004 +/- 1.492337447013277E-007
E+PT2 = -14.4025799456584 +/- 1.492353004093542E-007
E+rPT2 = -14.4025799445179 +/- 1.492337447013277E-007
* State 6
< S^2 > = -1.288913345591112E-012
E = -14.3900478646662
Variance = 2.654086045736249E-003 +/- 2.652877425389555E-006
PT norm = 4.588033608963717E-003 +/- 1.075257686707034E-006
PT2 = -2.131850465323009E-004 +/- 1.589422352124257E-007
rPT2 = -2.131805590703625E-004 +/- 1.589388895404730E-007
E+PT2 = -14.3902610497127 +/- 1.589422352124257E-007
E+rPT2 = -14.3902610452252 +/- 1.589388895404730E-007
* State 7
< S^2 > = 5.066617003764910E-013
E = -14.3900314907672
Variance = 2.836643983571115E-003 +/- 2.105405654907966E-006
PT norm = 4.774938985130850E-003 +/- 7.995842210180711E-007
PT2 = -2.292069356178569E-004 +/- 1.246830873505672E-007
rPT2 = -2.292017098091754E-004 +/- 1.246802446357141E-007
E+PT2 = -14.3902606977028 +/- 1.246830873505672E-007
E+rPT2 = -14.3902606924770 +/- 1.246802446357141E-007
* State 8
< S^2 > = -5.628372641394353E-012
E = -14.3900289592211
Variance = 2.898646021046527E-003 +/- 1.574156349915225E-006
PT norm = 4.757265507575422E-003 +/- 5.669463221491218E-007
PT2 = -2.324423984160855E-004 +/- 9.029442381038206E-008
rPT2 = -2.324371379975387E-004 +/- 9.029238035159431E-008
E+PT2 = -14.3902614016195 +/- 9.029442381038206E-008
E+rPT2 = -14.3902613963591 +/- 9.029238035159431E-008
* State 9
< S^2 > = 7.849192626481520E-012
E = -14.3884260092909
Variance = 2.680739584059470E-002 +/- 2.645869000465474E-006
PT norm = 1.270269989712411E-002 +/- 4.095146242310122E-007
PT2 = -1.986428979564373E-003 +/- 1.625174100344593E-007
rPT2 = -1.986108503907169E-003 +/- 1.624911906859078E-007
E+PT2 = -14.3904124382705 +/- 1.625174100344593E-007
E+rPT2 = -14.3904121177949 +/- 1.624911906859078E-007
* State 10
< S^2 > = 2.569626037824316E-011
E = -14.3846640156311
Variance = 8.407650976435643E-002 +/- 4.575346360366022E-006
PT norm = 2.149804573708768E-002 +/- 3.566551922933263E-007
PT2 = -6.111680857884749E-003 +/- 2.621961652190229E-007
rPT2 = -6.108857551805587E-003 +/- 2.620750430524031E-007
E+PT2 = -14.3907756964890 +/- 2.621961652190229E-007
E+rPT2 = -14.3907728731829 +/- 2.620750430524031E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.193978175983670 5.27841708644909
Delta E = 0.193993511163624 5.27883437811339
Delta E = 0.194030465727957 5.27983996342116
Delta E = 0.249079484074400 6.77780063636086
Delta E = 0.261502158363916 7.11583895379865
Delta E = 0.261518532262896 7.11628451045836
Delta E = 0.261521063809004 7.11635339736364
Delta E = 0.263124013739137 7.15997190370864
Delta E = 0.266886007399004 7.26234100534935
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193925928419673 5.27699535726161
Delta E = 0.193923872476762 5.27693941218361
Delta E = 0.193920640536376 5.27685146657183
Delta E = 0.249103748730681 6.77846091154730
Delta E = 0.261422644676418 7.11367527530973
Delta E = 0.261422996686312 7.11368485399058
Delta E = 0.261422292769622 7.11366569943434
Delta E = 0.261271256118607 7.10955578121619
Delta E = 0.260907997900153 7.09967101775062
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193925929899018 5.27699539751667
Delta E = 0.193923874591206 5.27693946972057
Delta E = 0.193920644431010 5.27685157255026
Delta E = 0.249103748061819 6.77846089334662
Delta E = 0.261422647354504 7.11367534818419
Delta E = 0.261423000102745 7.11368494695649
Delta E = 0.261422296220665 7.11366579334203
Delta E = 0.261271574784888 7.10956445257076
Delta E = 0.260910819396856 7.09974779461654
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6587951877605
Vee = 4.39734657430781
Vecp = 0.000000000000000E+000
T = 14.6098985904226
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0585449793716
Vee = 4.18392036544901
Vecp = 0.000000000000000E+000
T = 14.4170527668762
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0584044352403
Vee = 4.18398887987975
Vecp = 0.000000000000000E+000
T = 14.4168590434941
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0582553914021
Vee = 4.18398314538998
Vecp = 0.000000000000000E+000
T = 14.4167526887100
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.4991513694179
Vee = 3.72929117904649
Vecp = 0.000000000000000E+000
T = 14.3673896514157
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8386496278197
Vee = 4.08760654172398
Vecp = 0.000000000000000E+000
T = 14.3609952214295
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8387952187927
Vee = 4.08755405388112
Vecp = 0.000000000000000E+000
T = 14.3612096741444
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.8386536046912
Vee = 4.08757221402421
Vecp = 0.000000000000000E+000
T = 14.3610524314459
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.8402312369850
Vee = 4.08753113488557
Vecp = 0.000000000000000E+000
T = 14.3642740928085
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.8338601572812
Vee = 4.08640016325390
Vecp = 0.000000000000000E+000
T = 14.3627959783963
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0005 -14.65167433
-0.0009 -14.65167628
-0.0023 -14.65165499
-0.0043 -14.65166721
-0.0073 -14.65166202
-0.0158 -14.65159127
-0.0001 -14.63620759
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0005 -14.45774406 0.19393027 5.27711360
-0.0011 -14.45774748 0.19392880 5.27707351
-0.0025 -14.45774115 0.19391383 5.27666628
-0.0046 -14.45772896 0.19393825 5.27733069
-0.0084 -14.45768614 0.19397589 5.27835479
-0.0157 -14.45754424 0.19404703 5.28029061
-0.0750 -14.45772396 0.17848362 4.85678866
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0005 -14.45774656 0.19392777 5.27704552
-0.0012 -14.45774620 0.19393008 5.27710840
-0.0026 -14.45774336 0.19391163 5.27660622
-0.0050 -14.45772140 0.19394581 5.27753640
-0.0088 -14.45768259 0.19397943 5.27845116
-0.0136 -14.45778782 0.19380345 5.27366251
-0.0707 -14.45772940 0.17847818 4.85664068
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0006 -14.45774576 0.19392858 5.27706738
-0.0013 -14.45775005 0.19392623 5.27700365
-0.0028 -14.45774015 0.19391484 5.27669359
-0.0050 -14.45773251 0.19393470 5.27723396
-0.0096 -14.45768912 0.19397291 5.27827372
-0.0142 -14.45775332 0.19383795 5.27460131
-0.0762 -14.45742524 0.17878235 4.86491743
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0003 -14.40257560 0.24909874 6.77832451
-0.0007 -14.40257912 0.24909716 6.77828161
-0.0014 -14.40257994 0.24907505 6.77767992
-0.0034 -14.40255780 0.24910942 6.77861510
-0.0061 -14.40259526 0.24906676 6.77745439
-0.0108 -14.40261914 0.24897213 6.77487932
-0.0517 -14.40216275 0.23404484 6.36868699
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0007 -14.39024869 0.26142564 7.11375677
-0.0014 -14.39024859 0.26142769 7.11381246
-0.0030 -14.39025957 0.26139542 7.11293437
-0.0053 -14.39027212 0.26139509 7.11292542
-0.0075 -14.39031782 0.26134420 7.11154067
-0.0110 -14.39254546 0.25904581 7.04899827
-0.0436 -14.39005341 0.24615417 6.69819889
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0008 -14.39024403 0.26143030 7.11388368
-0.0015 -14.39025490 0.26142138 7.11364094
-0.0034 -14.39025742 0.26139757 7.11299288
-0.0059 -14.39027764 0.26138957 7.11277525
-0.0079 -14.39031708 0.26134494 7.11156084
-0.0111 -14.39256824 0.25902303 7.04837827
-0.0516 -14.38913178 0.24707581 6.72327781
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0086 -14.39024284 0.26143149 7.11391595
-0.0011 -14.38348580 0.26819048 7.29783759
-0.0023 -14.38095956 0.27069543 7.36600064
-0.0042 -14.37990609 0.27176112 7.39499958
-0.0073 -14.38044224 0.27121978 7.38026896
-0.0119 -14.38172111 0.26987016 7.34354403
-0.0500 -14.38065549 0.25555209 6.95392937
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0004 -14.37406009 0.27761425 7.55427143
-0.0012 -14.37181645 0.27985983 7.61537677
-0.0024 -14.37627379 0.27538119 7.49350690
-0.0042 -14.37986473 0.27180248 7.39612512
-0.0072 -14.38046852 0.27119351 7.37955407
-0.0314 -14.37793404 0.27365723 7.44659530
-0.0060 -14.36609185 0.27011573 7.35022636
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0004 -14.37601034 0.27566399 7.50120230
-0.0012 -14.37503412 0.27664216 7.52781947
-0.0025 -14.37388239 0.27777259 7.55858014
-0.0045 -14.37394575 0.27772146 7.55718882
-0.0073 -14.37613936 0.27552267 7.49735657
-0.0369 -14.37739688 0.27419439 7.46121233
-0.0200 -14.37463857 0.26156901 7.11765816
=========== =================== =================== ===================
* Number of unique alpha determinants 2436
* Number of unique beta determinants 2436
.. >>>>> [ RES MEM : 2.973782 GB ] [ VIRT MEM : 5.737411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 656.275041 s ] [ CPU TIME: 17965.040253 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 128757
* Number of threads for diagonalization 28
* Memory(Gb) 1.820059094578028
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6509817777 0.000061 0.686E-04 -14.4428276411 0.010397 0.224E+01 -14.4324943067 0.007119 0.320E+01 -14.4013158697 0.000181 0.208E-03 -14.3889778032 0.000145 0.176E-03 -14.3888484336 0.000177 0.195E-03 -14.3875373230 0.000261 0.430E-03 -14.3857034170 0.000256 0.479E-03 -14.3836426971 0.000135 0.603E-03 -14.2528879121 0.000795 0.189E+02
1 -14.6515838001 0.000007 0.729E-05 -14.4539877315 0.003615 0.108E+00 -14.4464369877 0.002368 0.844E+00 -14.4176799322 0.016387 0.180E+01 -14.4024428369 0.000021 0.355E-03 -14.3901123929 0.000012 0.780E-04 -14.3900862343 0.000012 0.858E-04 -14.3899932342 0.000017 0.443E-03 -14.3899031200 0.000020 0.244E-03 -14.3898018718 0.000011 0.204E-03
2 -14.6516334807 0.000001 0.114E-05 -14.4568968772 0.000810 0.709E-02 -14.4561019933 0.000469 0.264E-02 -14.4475190806 0.004389 0.742E+00 -14.4025302283 0.000005 0.465E-03 -14.3901894021 0.000001 0.275E-04 -14.3901862097 0.000002 0.647E-04 -14.3901728253 0.000005 0.634E-03 -14.3901700205 0.000006 0.752E-03 -14.3901683423 0.000002 0.554E-04
3 -14.6516396173 0.000000 0.349E-06 -14.4574349756 0.000224 0.334E-03 -14.4572854107 0.000256 0.984E-03 -14.4558542183 0.000343 0.496E-02 -14.4025429176 0.000001 0.373E-05 -14.3901991862 0.000000 0.178E-05 -14.3901984439 0.000000 0.125E-04 -14.3901935749 0.000000 0.120E-04 -14.3901918705 0.000000 0.137E-04 -14.3901868993 0.000001 0.131E-04
4 -14.6516409346 0.000000 0.804E-07 -14.4575790539 0.000079 0.975E-04 -14.4575219656 0.000123 0.121E-03 -14.4571479393 0.000090 0.654E-03 -14.4025456545 0.000000 0.542E-06 -14.3902014518 0.000000 0.127E-05 -14.3902007717 0.000000 0.631E-06 -14.3901965840 0.000000 0.548E-06 -14.3901954137 0.000000 0.126E-05 -14.3901909174 0.000000 0.984E-06
5 -14.6516413001 0.000000 0.118E-07 -14.4576352316 0.000034 0.227E-04 -14.4576074074 0.000045 0.173E-04 -14.4574607676 0.000030 0.803E-04 -14.4025463382 0.000000 0.726E-07 -14.3902020208 0.000000 0.237E-06 -14.3902015061 0.000000 0.442E-06 -14.3901973061 0.000000 0.231E-06 -14.3901962169 0.000000 0.118E-05 -14.3901922697 0.000000 0.259E-06
6 -14.6516413979 0.000000 0.301E-08 -14.4576579256 0.000019 0.393E-05 -14.4576409580 0.000017 0.936E-05 -14.4575869237 0.000012 0.191E-04 -14.4025465496 0.000000 0.934E-07 -14.3902022470 0.000000 0.310E-06 -14.3902018274 0.000000 0.827E-07 -14.3901975575 0.000000 0.201E-06 -14.3901965408 0.000000 0.537E-07 -14.3901929874 0.000000 0.688E-06
7 -14.6516414278 0.000000 0.184E-08 -14.4576676987 0.000013 0.232E-05 -14.4576547851 0.000006 0.195E-05 -14.4576374328 0.000005 0.880E-05 -14.4025466381 0.000000 0.545E-07 -14.3902023515 0.000000 0.741E-07 -14.3902019641 0.000000 0.592E-07 -14.3901976776 0.000000 0.184E-07 -14.3901966842 0.000000 0.533E-07 -14.3901935206 0.000000 0.739E-06
8 -14.6516414405 0.000000 0.111E-08 -14.4576727384 0.000008 0.645E-06 -14.4576605445 0.000002 0.867E-06 -14.4576572858 0.000002 0.224E-05 -14.4025466875 0.000000 0.125E-07 -14.3902023988 0.000000 0.718E-08 -14.3902020213 0.000000 0.169E-07 -14.3901977306 0.000000 0.141E-07 -14.3901967476 0.000000 0.105E-07 -14.3901937389 0.000000 0.522E-07
9 -14.6516414479 0.000000 0.482E-09 -14.4576758029 0.000005 0.824E-06 -14.4576661991 0.000001 0.114E-05 -14.4576632444 0.000001 0.453E-06 -14.4025467122 0.000000 0.482E-08 -14.3902024246 0.000000 0.615E-08 -14.3902020560 0.000000 0.740E-08 -14.3901977596 0.000000 0.633E-08 -14.3901967786 0.000000 0.908E-08 -14.3901938113 0.000000 0.266E-07
10 -14.6516414516 0.000000 0.208E-09 -14.4576777016 0.000002 0.398E-06 -14.4576712904 0.000001 0.860E-06 -14.4576649383 0.000001 0.253E-06 -14.4025467243 0.000000 0.290E-08 -14.3902024370 0.000000 0.496E-08 -14.3902020713 0.000000 0.284E-08 -14.3901977733 0.000000 0.210E-08 -14.3901967922 0.000000 0.231E-08 -14.3901938350 0.000000 0.988E-08
11 -14.6516414532 0.000000 0.106E-09 -14.4576787450 0.000001 0.230E-06 -14.4576743825 0.000000 0.402E-06 -14.4576659612 0.000000 0.140E-06 -14.4025467309 0.000000 0.114E-08 -14.3902024427 0.000000 0.840E-09 -14.3902020775 0.000000 0.123E-08 -14.3901977785 0.000000 0.913E-09 -14.3901967975 0.000000 0.983E-09 -14.3901938424 0.000000 0.128E-08
12 -14.6516414539 0.000000 0.470E-10 -14.4576792409 0.000001 0.990E-07 -14.4576758547 0.000000 0.158E-06 -14.4576664871 0.000000 0.670E-07 -14.4025467351 0.000000 0.474E-09 -14.3902024456 0.000000 0.533E-09 -14.3902020807 0.000000 0.403E-09 -14.3901977811 0.000000 0.960E-09 -14.3901968001 0.000000 0.441E-09 -14.3901938453 0.000000 0.434E-09
13 -14.6516414543 0.000000 0.183E-10 -14.4576794633 0.000000 0.348E-07 -14.4576764264 0.000000 0.802E-07 -14.4576667286 0.000000 0.338E-07 -14.4025467370 0.000000 0.141E-09 -14.3902024466 0.000000 0.120E-09 -14.3902020821 0.000000 0.186E-09 -14.3901977821 0.000000 0.305E-09 -14.3901968012 0.000000 0.325E-09 -14.3901938462 0.000000 0.335E-09
14 -14.6516414544 0.000000 0.731E-11 -14.4576795609 0.000000 0.165E-07 -14.4576766572 0.000000 0.233E-07 -14.4576668415 0.000000 0.123E-07 -14.4025467375 0.000000 0.100E-09 -14.3902024470 0.000000 0.131E-09 -14.3902020828 0.000000 0.966E-10 -14.3901977825 0.000000 0.254E-09 -14.3901968016 0.000000 0.735E-10 -14.3901938465 0.000000 0.158E-09
1 -14.6516414545 0.000000 0.393E-11 -14.4576795994 0.000000 0.273E-07 -14.4576767259 0.000000 0.184E-07 -14.4576668732 0.000000 0.858E-08 -14.4025467376 0.000000 0.441E-09 -14.3902024471 0.000000 0.264E-09 -14.3902020829 0.000000 0.141E-09 -14.3901977826 0.000000 0.419E-09 -14.3901968018 0.000000 0.146E-09 -14.3901938466 0.000000 0.269E-09
2 -14.6516414545 0.000000 0.180E-11 -14.4576796265 0.000000 0.918E-07 -14.4576767717 0.000000 0.144E-06 -14.4576668905 0.000000 0.913E-08 -14.4025467377 0.000000 0.464E-09 -14.3902024472 0.000000 0.430E-09 -14.3902020831 0.000000 0.295E-09 -14.3901977827 0.000000 0.449E-09 -14.3901968018 0.000000 0.320E-09 -14.3901938467 0.000000 0.414E-09
3 -14.6516414545 0.000000 0.883E-12 -14.4576796436 0.000000 0.155E-06 -14.4576767941 0.000000 0.263E-06 -14.4576669005 0.000000 0.233E-08 -14.4025467377 0.000000 0.444E-09 -14.3902024472 0.000000 0.205E-09 -14.3902020831 0.000000 0.194E-09 -14.3901977828 0.000000 0.384E-09 -14.3901968019 0.000000 0.117E-09 -14.3901938467 0.000000 0.335E-09
4 -14.6516414545 0.000000 0.487E-12 -14.4576796559 0.000000 0.845E-08 -14.4576768058 0.000000 0.144E-07 -14.4576669054 0.000000 0.567E-08 -14.4025467377 0.000000 0.137E-09 -14.3902024472 0.000000 0.369E-10 -14.3902020832 0.000000 0.116E-09 -14.3901977828 0.000000 0.327E-09 -14.3901968019 0.000000 0.140E-09 -14.3901938467 0.000000 0.998E-10
5 -14.6516414545 0.000000 0.219E-12 -14.4576796626 0.000000 0.471E-08 -14.4576768115 0.000000 0.283E-08 -14.4576669076 0.000000 0.162E-08 -14.4025467377 0.000000 0.351E-10 -14.3902024472 0.000000 0.227E-10 -14.3902020832 0.000000 0.420E-10 -14.3901977828 0.000000 0.707E-10 -14.3901968019 0.000000 0.710E-10 -14.3901938467 0.000000 0.750E-10
6 -14.6516414545 0.000000 0.791E-13 -14.4576796660 0.000000 0.101E-08 -14.4576768145 0.000000 0.942E-09 -14.4576669088 0.000000 0.401E-09 -14.4025467378 0.000000 0.282E-10 -14.3902024472 0.000000 0.123E-10 -14.3902020832 0.000000 0.316E-10 -14.3901977828 0.000000 0.302E-10 -14.3901968019 0.000000 0.189E-10 -14.3901938467 0.000000 0.685E-10
7 -14.6516414545 0.000000 0.331E-13 -14.4576796678 0.000000 0.624E-09 -14.4576768165 0.000000 0.433E-09 -14.4576669096 0.000000 0.481E-09 -14.4025467378 0.000000 0.256E-11 -14.3902024472 0.000000 0.618E-11 -14.3902020832 0.000000 0.651E-11 -14.3901977828 0.000000 0.486E-11 -14.3901968020 0.000000 0.440E-11 -14.3901938468 0.000000 0.133E-10
8 -14.6516414545 0.000000 0.164E-13 -14.4576796688 0.000000 0.236E-09 -14.4576768176 0.000000 0.293E-09 -14.4576669100 0.000000 0.142E-09 -14.4025467378 0.000000 0.826E-11 -14.3902024472 0.000000 0.112E-10 -14.3902020832 0.000000 0.645E-11 -14.3901977828 0.000000 0.551E-11 -14.3901968020 0.000000 0.556E-11 -14.3901938468 0.000000 0.123E-10
9 -14.6516414545 0.000000 0.892E-14 -14.4576796693 0.000000 0.155E-09 -14.4576768183 0.000000 0.113E-09 -14.4576669101 0.000000 0.473E-10 -14.4025467378 0.000000 0.126E-11 -14.3902024472 0.000000 0.461E-11 -14.3902020832 0.000000 0.734E-12 -14.3901977828 0.000000 0.773E-11 -14.3901968020 0.000000 0.594E-11 -14.3901938468 -0.000000 0.613E-11
10 -14.6516414545 0.000000 0.420E-14 -14.4576796697 0.000000 0.112E-09 -14.4576768187 0.000000 0.622E-10 -14.4576669102 0.000000 0.181E-10 -14.4025467378 -0.000000 0.113E-11 -14.3902024472 0.000000 0.493E-11 -14.3902020832 0.000000 0.177E-11 -14.3901977828 0.000000 0.483E-11 -14.3901968020 0.000000 0.639E-11 -14.3901938468 -0.000000 0.196E-11
11 -14.6516414545 0.000000 0.203E-14 -14.4576796698 0.000000 0.114E-09 -14.4576768188 0.000000 0.357E-10 -14.4576669103 0.000000 0.171E-10 -14.4025467378 -0.000000 0.196E-11 -14.3902024472 -0.000000 0.525E-11 -14.3902020832 0.000000 0.128E-11 -14.3901977828 0.000000 0.307E-11 -14.3901968020 0.000000 0.170E-11 -14.3901938468 -0.000000 0.276E-12
12 -14.6516414545 0.000000 0.715E-15 -14.4576796699 0.000000 0.755E-10 -14.4576768189 0.000000 0.107E-10 -14.4576669103 0.000000 0.112E-10 -14.4025467378 -0.000000 0.778E-12 -14.3902024472 -0.000000 0.372E-12 -14.3902020832 0.000000 0.246E-12 -14.3901977828 0.000000 0.603E-12 -14.3901968020 0.000000 0.597E-12 -14.3901938468 -0.000000 0.754E-12
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.749798 GB ] [ VIRT MEM : 7.511436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.433587 s ] [ CPU TIME: 27302.227088 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.215069 GB ] [ VIRT MEM : 5.975780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.438940 s ] [ CPU TIME: 27302.377405 s ] <<<<< ..
* Energy of state 1 -14.65164145450217
* S^2 of state 1 0.8215382910255790E-12
* Energy of state 2 -14.45767966986817
* S^2 of state 2 0.5682425064965544E-10
* Energy of state 3 -14.45767681890020
* S^2 of state 3 0.4030125190988429E-10
* Energy of state 4 -14.45766691029202
* S^2 of state 4 0.1855170905254270E-10
* Energy of state 5 -14.40254673776476
* S^2 of state 5 -0.4412806614764643E-11
* Energy of state 6 -14.39020244722487
* S^2 of state 6 -0.1511567732280875E-11
* Energy of state 7 -14.39020208319329
* S^2 of state 7 0.1995128156196240E-11
* Energy of state 8 -14.39019778282685
* S^2 of state 8 0.3467031115219827E-11
* Energy of state 9 -14.39019680195882
* S^2 of state 9 0.1701266555016687E-11
* Energy of state 10 -14.39019384676565
* S^2 of state 10 -0.1272336817208903E-10
* Saved determinants 128757
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.991615 GB ] [ VIRT MEM : 5.752125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.003690 s ] [ CPU TIME: 27327.154977 s ] <<<<< ..
* Number of generators 121927
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.530548 3.430437 2.081428
1.870876 2.762074 2.956812 5.788449 4.785819
2.725073
.. >>>>> [ RES MEM : 2.960999 GB ] [ VIRT MEM : 5.721104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.105149 s ] [ CPU TIME: 27329.990318 s ] <<<<< ..
* Number of selectors 121927
* pt2_n_tasks_max 8
* PT2 Energy denominator -14.65164145450217
* PT2 Energy denominator -14.45767966986817
* PT2 Energy denominator -14.45767681890020
* PT2 Energy denominator -14.45766691029202
* PT2 Energy denominator -14.40254673776476
* PT2 Energy denominator -14.39020244722487
* PT2 Energy denominator -14.39020208319329
* PT2 Energy denominator -14.39019778282685
* PT2 Energy denominator -14.39019680195882
* PT2 Energy denominator -14.39019384676565
.. >>>>> [ RES MEM : 3.274937 GB ] [ VIRT MEM : 6.033775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.326996 s ] [ CPU TIME: 27336.201020 s ] <<<<< ..
* Number of generators 46798
* Number of comb teeth 5
.. >>>>> [ RES MEM : 3.274937 GB ] [ VIRT MEM : 6.033775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.359212 s ] [ CPU TIME: 27337.097162 s ] <<<<< ..
* Number of selectors 46798
* pt2_n_tasks_max 5
* Number of tasks 46908
* Number of fragmented tasks 38
* Number of threads for PT2 28
* Memory (Gb) 0.5427194068580866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651674 0.833E-05 0.000475 0.155E-03 0.000003 0.465E-06 2.6251
9 -14.651678 0.299E-05 0.000527 0.499E-04 0.000003 0.197E-06 3.9078
30 -14.651678 0.132E-05 0.000513 0.216E-04 0.000003 0.867E-07 4.9103
79 -14.651677 0.366E-06 0.000497 0.640E-05 0.000003 0.219E-07 6.0206
168 -14.651677 0.246E-06 0.000499 0.432E-05 0.000003 0.146E-07 7.1085
311 -14.651677 0.192E-06 0.000500 0.355E-05 0.000003 0.111E-07 8.3070
566 -14.651677 0.152E-06 0.000503 0.274E-05 0.000003 0.881E-08 9.6286
718 -14.651677 0.133E-06 0.000503 0.239E-05 0.000003 0.774E-08 10.7868
1067 -14.651677 0.116E-06 0.000505 0.210E-05 0.000003 0.669E-08 11.8148
1401 -14.651677 0.998E-07 0.000504 0.182E-05 0.000003 0.575E-08 12.8150
1782 -14.651677 0.917E-07 0.000506 0.170E-05 0.000003 0.520E-08 13.8355
2392 -14.651677 0.772E-07 0.000504 0.142E-05 0.000003 0.441E-08 14.8505
2828 -14.651677 0.716E-07 0.000505 0.131E-05 0.000003 0.411E-08 15.8584
3212 -14.651677 0.679E-07 0.000505 0.125E-05 0.000003 0.389E-08 16.8599
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.200588 GB ] [ VIRT MEM : 6.091492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1012.346735 s ] [ CPU TIME: 27834.917042 s ] <<<<< ..
* Number of generators 57984
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.200588 GB ] [ VIRT MEM : 6.091492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1012.380749 s ] [ CPU TIME: 27835.829871 s ] <<<<< ..
* Number of selectors 57984
* pt2_n_tasks_max 6
* Number of tasks 58340
* Number of fragmented tasks 128
* Number of threads for PT2 28
* Memory (Gb) 0.5538927751779557
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457745 0.192E-04 0.000882 0.349E-03 0.000005 0.107E-05 4.4910
18 -14.457749 0.534E-05 0.000960 0.102E-03 0.000006 0.291E-06 5.9595
50 -14.457746 0.903E-06 0.000908 0.142E-04 0.000006 0.592E-07 7.3585
103 -14.457747 0.658E-06 0.000916 0.113E-04 0.000006 0.393E-07 8.5579
179 -14.457748 0.821E-06 0.000937 0.148E-04 0.000006 0.468E-07 9.5971
276 -14.457749 0.295E-06 0.000950 0.556E-05 0.000006 0.162E-07 10.6758
364 -14.457748 0.234E-06 0.000946 0.440E-05 0.000006 0.128E-07 11.7679
524 -14.457748 0.208E-06 0.000947 0.381E-05 0.000006 0.116E-07 12.7704
695 -14.457749 0.211E-06 0.000949 0.380E-05 0.000006 0.119E-07 13.7993
894 -14.457748 0.176E-06 0.000947 0.319E-05 0.000006 0.990E-08 14.8100
1160 -14.457748 0.148E-06 0.000945 0.271E-05 0.000006 0.831E-08 15.9822
1407 -14.457748 0.125E-06 0.000942 0.229E-05 0.000006 0.703E-08 17.0975
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.298134 GB ] [ VIRT MEM : 6.191605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1030.468696 s ] [ CPU TIME: 28336.155164 s ] <<<<< ..
* Number of generators 58278
* Number of comb teeth 11
.. >>>>> [ RES MEM : 3.298134 GB ] [ VIRT MEM : 6.191605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1030.502078 s ] [ CPU TIME: 28337.050951 s ] <<<<< ..
* Number of selectors 58278
* pt2_n_tasks_max 6
* Number of tasks 58638
* Number of fragmented tasks 136
* Number of threads for PT2 28
* Memory (Gb) 0.5541789869219065
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457746 0.132E-04 0.000932 0.212E-03 0.000006 0.834E-06 4.4735
15 -14.457748 0.462E-05 0.000974 0.759E-04 0.000006 0.287E-06 5.7354
46 -14.457752 0.221E-05 0.001034 0.366E-04 0.000006 0.136E-06 6.7767
67 -14.457749 0.154E-05 0.000991 0.264E-04 0.000006 0.911E-07 7.8682
116 -14.457750 0.131E-05 0.001019 0.226E-04 0.000006 0.768E-07 9.2610
234 -14.457749 0.812E-06 0.000994 0.140E-04 0.000006 0.478E-07 10.9053
400 -14.457749 0.265E-06 0.000988 0.488E-05 0.000006 0.148E-07 11.9691
518 -14.457749 0.238E-06 0.000989 0.435E-05 0.000006 0.133E-07 12.9813
719 -14.457749 0.187E-06 0.000987 0.341E-05 0.000006 0.105E-07 14.0467
911 -14.457749 0.169E-06 0.000987 0.306E-05 0.000006 0.952E-08 15.0807
1150 -14.457749 0.176E-06 0.000990 0.348E-05 0.000006 0.935E-08 16.2419
1454 -14.457749 0.148E-06 0.000988 0.288E-05 0.000006 0.790E-08 17.2616
1745 -14.457749 0.139E-06 0.000989 0.265E-05 0.000006 0.753E-08 18.4235
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.306313 GB ] [ VIRT MEM : 6.195786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.074095 s ] [ CPU TIME: 28876.384771 s ] <<<<< ..
* Number of generators 57028
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.306313 GB ] [ VIRT MEM : 6.195786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.106479 s ] [ CPU TIME: 28877.261514 s ] <<<<< ..
* Number of selectors 57028
* pt2_n_tasks_max 6
* Number of tasks 57343
* Number of fragmented tasks 103
* Number of threads for PT2 28
* Memory (Gb) 0.5529622940719128
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457742 0.128E-04 0.001051 0.281E-03 0.000006 0.599E-06 4.2991
12 -14.457750 0.621E-05 0.001172 0.115E-03 0.000007 0.350E-06 5.3282
39 -14.457750 0.228E-05 0.001139 0.393E-04 0.000007 0.135E-06 6.6137
97 -14.457751 0.163E-05 0.001161 0.282E-04 0.000007 0.958E-07 7.8771
148 -14.457754 0.160E-05 0.001214 0.277E-04 0.000007 0.937E-07 8.9452
255 -14.457751 0.592E-06 0.001153 0.123E-04 0.000007 0.298E-07 10.0460
378 -14.457750 0.416E-06 0.001141 0.859E-05 0.000007 0.212E-07 11.2311
475 -14.457750 0.345E-06 0.001138 0.704E-05 0.000007 0.178E-07 12.2699
675 -14.457750 0.277E-06 0.001137 0.550E-05 0.000007 0.146E-07 13.3304
868 -14.457750 0.265E-06 0.001139 0.541E-05 0.000007 0.136E-07 14.3744
1122 -14.457750 0.218E-06 0.001136 0.439E-05 0.000007 0.114E-07 15.3774
1392 -14.457750 0.201E-06 0.001136 0.410E-05 0.000007 0.104E-07 16.4542
1713 -14.457750 0.182E-06 0.001138 0.365E-05 0.000007 0.956E-08 17.4549
1947 -14.457750 0.168E-06 0.001138 0.334E-05 0.000007 0.892E-08 18.4665
2375 -14.457750 0.151E-06 0.001137 0.302E-05 0.000007 0.792E-08 19.5201
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.273506 GB ] [ VIRT MEM : 6.158184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1070.822319 s ] [ CPU TIME: 29449.110171 s ] <<<<< ..
* Number of generators 42589
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.273506 GB ] [ VIRT MEM : 6.158184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1070.853030 s ] [ CPU TIME: 29449.964848 s ] <<<<< ..
* Number of selectors 42589
* pt2_n_tasks_max 5
* Number of tasks 42727
* Number of fragmented tasks 42
* Number of threads for PT2 28
* Memory (Gb) 0.5386227295920253
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.402573 0.250E-05 0.000344 0.406E-04 0.000002 0.156E-06 2.9537
14 -14.402572 0.493E-06 0.000330 0.819E-05 0.000002 0.309E-07 3.9950
120 -14.402574 0.357E-06 0.000370 0.582E-05 0.000002 0.222E-07 5.3520
274 -14.402575 0.248E-06 0.000376 0.405E-05 0.000002 0.153E-07 6.3750
427 -14.402575 0.187E-06 0.000374 0.311E-05 0.000002 0.114E-07 7.8770
786 -14.402575 0.140E-06 0.000374 0.235E-05 0.000002 0.849E-08 8.8999
994 -14.402575 0.125E-06 0.000374 0.212E-05 0.000002 0.757E-08 9.9437
1400 -14.402574 0.101E-06 0.000372 0.171E-05 0.000002 0.609E-08 11.1850
1761 -14.402574 0.911E-07 0.000373 0.155E-05 0.000002 0.546E-08 12.2460
2373 -14.402574 0.791E-07 0.000373 0.134E-05 0.000002 0.474E-08 13.3046
2883 -14.402574 0.707E-07 0.000373 0.120E-05 0.000002 0.425E-08 14.3279
3565 -14.402574 0.643E-07 0.000373 0.109E-05 0.000002 0.386E-08 15.4468
4479 -14.402574 0.582E-07 0.000373 0.989E-06 0.000002 0.349E-08 16.4594
5308 -14.402574 0.537E-07 0.000373 0.915E-06 0.000002 0.321E-08 17.4604
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.240837 GB ] [ VIRT MEM : 6.128513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1089.289277 s ] [ CPU TIME: 29958.260204 s ] <<<<< ..
* Number of generators 58870
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.240837 GB ] [ VIRT MEM : 6.128513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1089.339374 s ] [ CPU TIME: 29959.623762 s ] <<<<< ..
* Number of selectors 58870
* pt2_n_tasks_max 6
* Number of tasks 59174
* Number of fragmented tasks 176
* Number of threads for PT2 28
* Memory (Gb) 0.5547550652176142
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390258 0.999E-05 0.000818 0.211E-03 0.000004 0.427E-06 3.6862
12 -14.390246 0.296E-05 0.000589 0.495E-04 0.000004 0.184E-06 4.7030
29 -14.390247 0.120E-05 0.000602 0.197E-04 0.000004 0.765E-07 5.8089
45 -14.390249 0.761E-06 0.000635 0.121E-04 0.000004 0.498E-07 6.8687
86 -14.390251 0.344E-06 0.000667 0.590E-05 0.000004 0.211E-07 8.0300
155 -14.390251 0.345E-06 0.000675 0.582E-05 0.000004 0.216E-07 9.5479
218 -14.390251 0.280E-06 0.000678 0.479E-05 0.000004 0.173E-07 10.7470
336 -14.390252 0.959E-07 0.000679 0.166E-05 0.000004 0.566E-08 11.7546
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.232914 GB ] [ VIRT MEM : 6.125095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1102.751809 s ] [ CPU TIME: 30331.243141 s ] <<<<< ..
* Number of generators 59134
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.232914 GB ] [ VIRT MEM : 6.125095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1102.786500 s ] [ CPU TIME: 30332.208862 s ] <<<<< ..
* Number of selectors 59134
* pt2_n_tasks_max 6
* Number of tasks 59416
* Number of fragmented tasks 154
* Number of threads for PT2 28
* Memory (Gb) 0.5550120181590319
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390276 0.179E-04 0.001153 0.372E-03 0.000005 0.792E-06 3.6116
14 -14.390255 0.445E-05 0.000741 0.808E-04 0.000004 0.242E-06 4.6945
27 -14.390253 0.306E-05 0.000713 0.536E-04 0.000004 0.178E-06 6.1716
62 -14.390253 0.145E-05 0.000709 0.247E-04 0.000004 0.881E-07 7.6949
124 -14.390252 0.741E-06 0.000687 0.126E-04 0.000004 0.452E-07 8.7325
182 -14.390252 0.633E-06 0.000685 0.106E-04 0.000004 0.391E-07 9.7634
271 -14.390252 0.162E-06 0.000681 0.256E-05 0.000004 0.106E-07 10.8109
426 -14.390252 0.131E-06 0.000682 0.213E-05 0.000004 0.831E-08 12.2239
674 -14.390252 0.100E-06 0.000681 0.174E-05 0.000004 0.610E-08 13.9113
913 -14.390252 0.914E-07 0.000682 0.158E-05 0.000004 0.551E-08 15.1379
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.282211 GB ] [ VIRT MEM : 6.170067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1119.269650 s ] [ CPU TIME: 30789.162044 s ] <<<<< ..
* Number of generators 58758
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.282211 GB ] [ VIRT MEM : 6.170067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1119.303980 s ] [ CPU TIME: 30790.117639 s ] <<<<< ..
* Number of selectors 58758
* pt2_n_tasks_max 6
* Number of tasks 59038
* Number of fragmented tasks 116
* Number of threads for PT2 28
* Memory (Gb) 0.5546460846811533
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390256 0.921E-05 0.000774 0.135E-03 0.000005 0.670E-06 3.7536
11 -14.390255 0.675E-05 0.000776 0.110E-03 0.000005 0.432E-06 5.0898
26 -14.390254 0.407E-05 0.000763 0.682E-04 0.000005 0.250E-06 6.1075
54 -14.390253 0.124E-05 0.000750 0.194E-04 0.000005 0.837E-07 7.5112
125 -14.390252 0.461E-06 0.000737 0.716E-05 0.000005 0.311E-07 8.7128
185 -14.390252 0.383E-06 0.000737 0.599E-05 0.000005 0.256E-07 9.8256
293 -14.390252 0.137E-06 0.000746 0.234E-05 0.000005 0.831E-08 10.9554
443 -14.390252 0.107E-06 0.000744 0.180E-05 0.000005 0.654E-08 12.0420
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.275372 GB ] [ VIRT MEM : 6.161213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1132.759445 s ] [ CPU TIME: 31162.752018 s ] <<<<< ..
* Number of generators 59130
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.275372 GB ] [ VIRT MEM : 6.161213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1132.794061 s ] [ CPU TIME: 31163.680927 s ] <<<<< ..
* Number of selectors 59130
* pt2_n_tasks_max 6
* Number of tasks 59432
* Number of fragmented tasks 178
* Number of threads for PT2 28
* Memory (Gb) 0.5550081249326467
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390252 0.186E-04 0.000750 0.314E-03 0.000005 0.110E-05 3.5978
14 -14.390258 0.583E-05 0.000839 0.101E-03 0.000005 0.341E-06 4.9757
30 -14.390252 0.404E-05 0.000754 0.691E-04 0.000005 0.246E-06 6.3369
77 -14.390253 0.139E-05 0.000773 0.243E-04 0.000005 0.830E-07 7.5311
118 -14.390252 0.675E-06 0.000754 0.113E-04 0.000005 0.419E-07 8.7945
214 -14.390252 0.218E-06 0.000757 0.384E-05 0.000005 0.126E-07 10.2479
349 -14.390252 0.155E-06 0.000756 0.269E-05 0.000005 0.916E-08 11.4887
488 -14.390252 0.123E-06 0.000755 0.212E-05 0.000005 0.733E-08 12.5036
718 -14.390252 0.928E-07 0.000754 0.161E-05 0.000005 0.552E-08 14.0630
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.272575 GB ] [ VIRT MEM : 6.155647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.128271 s ] [ CPU TIME: 31588.204385 s ] <<<<< ..
* Number of generators 58205
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.272575 GB ] [ VIRT MEM : 6.155647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.161340 s ] [ CPU TIME: 31589.124961 s ] <<<<< ..
* Number of selectors 58205
* pt2_n_tasks_max 6
* Number of tasks 58449
* Number of fragmented tasks 96
* Number of threads for PT2 28
* Memory (Gb) 0.5541078461334109
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390252 0.135E-04 0.000759 0.207E-03 0.000005 0.901E-06 3.5807
8 -14.390248 0.575E-05 0.000716 0.902E-04 0.000005 0.384E-06 4.7436
27 -14.390250 0.214E-05 0.000771 0.352E-04 0.000005 0.139E-06 6.1388
48 -14.390252 0.113E-05 0.000798 0.172E-04 0.000005 0.764E-07 7.1389
106 -14.390252 0.492E-06 0.000797 0.759E-05 0.000005 0.333E-07 8.4155
170 -14.390252 0.277E-06 0.000807 0.468E-05 0.000005 0.169E-07 10.0830
297 -14.390252 0.223E-06 0.000808 0.379E-05 0.000005 0.135E-07 11.1458
539 -14.390252 0.149E-06 0.000805 0.261E-05 0.000005 0.884E-08 13.0269
807 -14.390252 0.111E-06 0.000803 0.192E-05 0.000005 0.656E-08 14.3107
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.921995838884914E-006 9.996796032872378E-011 -4.670035504278852E-011
-3.653924529060928E-015 1.004757571040102E-006 1.057266344611827E-008
5.625629566266438E-009 4.425475396672518E-008 1.862385439513675E-008
4.248985228311558E-009
9.996796032872378E-011 5.696471485595474E-006 9.678158051917933E-010
-2.991538497107531E-008 -3.198771464914546E-009 5.729548839707156E-010
6.438159401353063E-010 -4.725603416358070E-010 3.156435410565543E-010
4.248473779612534E-010
-4.670035504278852E-011 9.678158051917933E-010 5.953360182598819E-006
2.637871935805565E-008 -1.085080250972642E-010 -6.333212070152221E-011
-1.630996670028986E-011 -2.545713999947014E-010 2.122914122085862E-011
2.497543104088911E-012
-3.653924529060928E-015 -2.991538497107531E-008 2.637871935805565E-008
6.935036381764698E-006 6.028815549379862E-012 1.569419832509218E-011
7.471839987337435E-012 -2.896995206107763E-012 3.007686355799981E-012
4.623716020752481E-012
1.004757571040102E-006 -3.198771464914546E-009 -1.085080250972642E-010
6.028815549379862E-012 2.459944830788221E-006 5.504502890822961E-009
1.491518952980071E-008 2.349055461401089E-008 -3.719842817034141E-010
-2.356286063497659E-009
1.057266344611827E-008 5.729548839707156E-010 -6.333212070152221E-011
1.569419832509218E-011 5.504502890822961E-009 4.046224734048009E-006
-1.261991215303673E-008 -1.035059722514344E-008 1.047805289866754E-008
-3.761794107233138E-009
5.625629566266438E-009 6.438159401353063E-010 -1.630996670028986E-011
7.471839987337435E-012 1.491518952980071E-008 -1.261991215303673E-008
4.116749455883406E-006 1.608367800450322E-008 1.099200789050173E-008
-1.039665480926757E-008
4.425475396672518E-008 -4.725603416358070E-010 -2.545713999947014E-010
-2.896995206107763E-012 2.349055461401089E-008 -1.035059722514344E-008
1.608367800450322E-008 4.584993955223561E-006 1.066200831292144E-008
-8.587519697275705E-009
1.862385439513675E-008 3.156435410565543E-010 2.122914122085862E-011
3.007686355799981E-012 -3.719842817034141E-010 1.047805289866754E-008
1.099200789050173E-008 1.066200831292144E-008 4.657931478334656E-006
-3.021680007753012E-008
4.248985228311558E-009 4.248473779612534E-010 2.497543104088911E-012
4.623716020752481E-012 -2.356286063497659E-009 -3.761794107233138E-009
-1.039665480926757E-008 -8.587519697275705E-009 -3.021680007753012E-008
4.799938740459785E-006
-------
.. >>>>> [ RES MEM : 3.192215 GB ] [ VIRT MEM : 5.956562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.069172 s ] [ CPU TIME: 32029.408986 s ] <<<<< ..
* Number of generators 121927
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.530548 3.430437 2.081428
1.870876 2.762074 2.956812 5.788449 4.785819
2.725073
.. >>>>> [ RES MEM : 3.192215 GB ] [ VIRT MEM : 5.956562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.114476 s ] [ CPU TIME: 32030.627168 s ] <<<<< ..
* Number of selectors 121927
* pt2_n_tasks_max 8
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.530548 3.430437 2.081428
1.870876 2.762074 2.956812 5.788449 4.785819
2.725073
* Correlation ratio 0.9995480168143729
Summary at N_det = 128757
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.65164145 -14.45767967 -14.45767682 -14.45766691 -14.40254674 -14.39020245 -14.39020208 -14.39019778 -14.39019680 -14.39019385
# Excit. (au) 0.00000000 0.19396178 0.19396464 0.19397454 0.24909472 0.26143901 0.26143937 0.26144367 0.26144465 0.26144761
# Excit. (eV) 0.00000000 5.27797105 5.27804863 5.27831826 6.77821514 7.11412052 7.11413043 7.11424745 7.11427414 7.11435456
# PT2 -0.00003561 0.00000007 -0.00006858 0.00000014 -0.00007182 0.00000013 -0.00008289 0.00000015 -0.00002775 0.00000005 -0.00004919 0.00000009 -0.00004970 0.00000014 -0.00005427 0.00000010 -0.00005527 0.00000013 -0.00005848 0.00000012
# rPT2 -0.00003561 0.00000007 -0.00006858 0.00000014 -0.00007182 0.00000013 -0.00008289 0.00000015 -0.00002775 0.00000005 -0.00004919 0.00000009 -0.00004970 0.00000014 -0.00005427 0.00000010 -0.00005527 0.00000013 -0.00005848 0.00000012
#
# E+PT2 -14.65167707 0.00000007 -14.45774825 0.00000014 -14.45774864 0.00000013 -14.45774980 0.00000015 -14.40257449 0.00000005 -14.39025163 0.00000009 -14.39025178 0.00000014 -14.39025206 0.00000010 -14.39025207 0.00000013 -14.39025233 0.00000012
# E+rPT2 -14.65167706 0.00000007 -14.45774825 0.00000014 -14.45774864 0.00000013 -14.45774980 0.00000015 -14.40257449 0.00000005 -14.39025163 0.00000009 -14.39025178 0.00000014 -14.39025206 0.00000010 -14.39025207 0.00000013 -14.39025233 0.00000012
# Excit. (au) 0.00000000 0.00000009 0.19392882 0.00000015 0.19392843 0.00000015 0.19392726 0.00000016 0.24910258 0.00000008 0.26142543 0.00000011 0.26142529 0.00000016 0.26142501 0.00000012 0.26142499 0.00000014 0.26142474 0.00000014
# Excit. (eV) 0.00000000 0.00000254 5.27707401 0.00000413 5.27706331 0.00000398 5.27703172 0.00000445 6.77842899 0.00000231 7.11375112 0.00000307 7.11374717 0.00000424 7.11373960 0.00000315 7.11373910 0.00000388 7.11373219 0.00000380
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 128757
N_states = 10
N_sop = 29445
* State 1
< S^2 > = 8.215382910255790E-013
E = -14.6516414545022
Variance = 5.050493928117638E-004 +/- 1.213758834871792E-006
PT norm = 1.709384637489443E-003 +/- 1.107620724020355E-006
PT2 = -3.561054334060737E-005 +/- 6.603755439611072E-008
rPT2 = -3.561043928705195E-005 +/- 6.603736143521540E-008
E+PT2 = -14.6516770650455 +/- 6.603755439611072E-008
E+rPT2 = -14.6516770649415 +/- 6.603736143521540E-008
* State 2
< S^2 > = 5.682425064965544E-011
E = -14.4576796698682
Variance = 9.436395727229468E-004 +/- 2.702414003854545E-006
PT norm = 2.386728196840912E-003 +/- 1.511498971238769E-006
PT2 = -6.857618636744347E-005 +/- 1.364916000414034E-007
rPT2 = -6.857579572737851E-005 +/- 1.364908225253249E-007
E+PT2 = -14.4577482460545 +/- 1.364916000414034E-007
E+rPT2 = -14.4577482456639 +/- 1.364908225253249E-007
* State 3
< S^2 > = 4.030125190988429E-011
E = -14.4576768189002
Variance = 9.885938227545635E-004 +/- 2.509199574399040E-006
PT norm = 2.439950856595029E-003 +/- 1.448720758609539E-006
PT2 = -7.182069179094746E-005 +/- 1.305545445096509E-007
rPT2 = -7.182026421904615E-005 +/- 1.305537672760511E-007
E+PT2 = -14.4577486395920 +/- 1.305545445096509E-007
E+rPT2 = -14.4577486391644 +/- 1.305537672760511E-007
* State 4
< S^2 > = 1.855170905254270E-011
E = -14.4576669102920
Variance = 1.137433087285895E-003 +/- 2.985967483551671E-006
PT norm = 2.633445724096986E-003 +/- 1.492032531020015E-006
PT2 = -8.288997474508667E-005 +/- 1.495530581976048E-007
rPT2 = -8.288939990408267E-005 +/- 1.495520210488979E-007
E+PT2 = -14.4577498002668 +/- 1.495530581976048E-007
E+rPT2 = -14.4577497996919 +/- 1.495520210488979E-007
* State 5
< S^2 > = -4.412806614764643E-012
E = -14.4025467377648
Variance = 3.733418173960189E-004 +/- 9.069406974162877E-007
PT norm = 1.568421126734852E-003 +/- 1.014307136592477E-006
PT2 = -2.775154219273099E-005 +/- 5.321050077230942E-008
rPT2 = -2.775147392563616E-005 +/- 5.321036987773510E-008
E+PT2 = -14.4025744893070 +/- 5.321050077230942E-008
E+rPT2 = -14.4025744892387 +/- 5.321036987773510E-008
* State 6
< S^2 > = -1.511567732280875E-012
E = -14.3902024472249
Variance = 6.800745081272110E-004 +/- 1.686687014311986E-006
PT norm = 2.011522988694886E-003 +/- 1.297079271936988E-006
PT2 = -4.918607601295308E-005 +/- 9.151137728277889E-008
rPT2 = -4.918587699584101E-005 +/- 9.151100700867889E-008
E+PT2 = -14.3902516333009 +/- 9.151137728277889E-008
E+rPT2 = -14.3902516331019 +/- 9.151100700867889E-008
* State 7
< S^2 > = 1.995128156196240E-012
E = -14.3902020831933
Variance = 6.861885075591245E-004 +/- 3.035760129746128E-006
PT norm = 2.028977440949851E-003 +/- 1.710003721934486E-006
PT2 = -4.969520884828269E-005 +/- 1.411651039802073E-007
rPT2 = -4.969500426640092E-005 +/- 1.411645228412348E-007
E+PT2 = -14.3902517784021 +/- 1.411651039802073E-007
E+rPT2 = -14.3902517781976 +/- 1.411645228412348E-007
* State 8
< S^2 > = 3.467031115219827E-012
E = -14.3901977828269
Variance = 7.429430327521791E-004 +/- 1.598581991677799E-006
PT norm = 2.141259899036911E-003 +/- 1.365745945323387E-006
PT2 = -5.427381037532055E-005 +/- 9.522779032246310E-008
rPT2 = -5.427356153136900E-005 +/- 9.522735370562199E-008
E+PT2 = -14.3902520566372 +/- 9.522779032246310E-008
E+rPT2 = -14.3902520563884 +/- 9.522735370562199E-008
* State 9
< S^2 > = 1.701266555016687E-012
E = -14.3901968019588
Variance = 7.567825049560495E-004 +/- 2.645620501326390E-006
PT norm = 2.158224149233498E-003 +/- 1.490186707845189E-006
PT2 = -5.527290032827659E-005 +/- 1.264321625614738E-007
rPT2 = -5.527264287209347E-005 +/- 1.264315736518671E-007
E+PT2 = -14.3902520748591 +/- 1.264321625614738E-007
E+rPT2 = -14.3902520746017 +/- 1.264315736518671E-007
* State 10
< S^2 > = -1.272336817208903E-011
E = -14.3901938467656
Variance = 8.062216342545213E-004 +/- 2.342444804190231E-006
PT norm = 2.190876249462709E-003 +/- 1.559778866590828E-006
PT2 = -5.848219335139672E-005 +/- 1.229804121826383E-007
rPT2 = -5.848191264179861E-005 +/- 1.229798218870269E-007
E+PT2 = -14.3902523289590 +/- 1.229804121826383E-007
E+rPT2 = -14.3902523286783 +/- 1.229798218870269E-007
-----
Variational Energy difference (au | eV)
Delta E = 0.193961784633997 5.27797105493164
Delta E = 0.193964635601969 5.27804863375194
Delta E = 0.193974544210151 5.27831826081937
Delta E = 0.249094716737403 6.77821513839574
Delta E = 0.261439007277302 7.11412052453246
Delta E = 0.261439371308882 7.11413043034018
Delta E = 0.261443671675313 7.11424744931683
Delta E = 0.261444652543350 7.11427414010605
Delta E = 0.261447607736521 7.11435455503958
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193928818990970 5.27707401374371
Delta E = 0.193928425453518 5.27706330504002
Delta E = 0.193927264778747 5.27703172145845
Delta E = 0.249102575738551 6.77842899279318
Delta E = 0.261425431744629 7.11375111532830
Delta E = 0.261425286643374 7.11374716692049
Delta E = 0.261425008408278 7.11373959575493
Delta E = 0.261424990186363 7.11373909991116
Delta E = 0.261424736086510 7.11373218549930
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193928819277556 5.27707402154213
Delta E = 0.193928425777037 5.27706331384340
Delta E = 0.193927265249535 5.27703173426923
Delta E = 0.249102575702765 6.77842899181938
Delta E = 0.261425431839593 7.11375111791239
Delta E = 0.261425286743902 7.11374716965601
Delta E = 0.261425008553068 7.11373959969488
Delta E = 0.261424990339765 7.11373910408546
Delta E = 0.261424736263166 7.11373219030636
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6591732565426
Vee = 4.39716615928095
Vecp = 0.000000000000000E+000
T = 14.6103656427595
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0590606778017
Vee = 4.18399314580738
Vecp = 0.000000000000000E+000
T = 14.4173878621262
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0590158287904
Vee = 4.18399384116621
Vecp = 0.000000000000000E+000
T = 14.4173451687240
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0590353854110
Vee = 4.18403766088455
Vecp = 0.000000000000000E+000
T = 14.4173308142344
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.4988962135966
Vee = 3.72901097923793
Vecp = 0.000000000000000E+000
T = 14.3673384965939
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8388777867328
Vee = 4.08725019254923
Vecp = 0.000000000000000E+000
T = 14.3614251469587
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8388657744985
Vee = 4.08723999074507
Vecp = 0.000000000000000E+000
T = 14.3614237005601
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389320906856
Vee = 4.08727610865849
Vecp = 0.000000000000000E+000
T = 14.3614581992003
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.8388952155637
Vee = 4.08727349754922
Vecp = 0.000000000000000E+000
T = 14.3614249160556
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.8388462588531
Vee = 4.08726290985688
Vecp = 0.000000000000000E+000
T = 14.3613895022306
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0001 -14.65167466
-0.0005 -14.65167450
-0.0009 -14.65167551
-0.0023 -14.65166162
-0.0043 -14.65166913
-0.0073 -14.65166493
-0.0158 -14.65160735
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.45774268 0.19393197 5.27715988
-0.0005 -14.45774338 0.19393112 5.27713669
-0.0011 -14.45774557 0.19392995 5.27710466
-0.0025 -14.45774189 0.19391973 5.27682671
-0.0046 -14.45773296 0.19393617 5.27727404
-0.0084 -14.45769954 0.19396538 5.27806901
-0.0157 -14.45758355 0.19402380 5.27965852
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.45774253 0.19393213 5.27716398
-0.0005 -14.45774448 0.19393003 5.27710684
-0.0012 -14.45774495 0.19393057 5.27712153
-0.0026 -14.45774342 0.19391821 5.27678527
-0.0050 -14.45772756 0.19394157 5.27742104
-0.0088 -14.45769694 0.19396799 5.27813987
-0.0136 -14.45777810 0.19382925 5.27436472
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.45774296 0.19393170 5.27715231
-0.0006 -14.45774426 0.19393024 5.27711280
-0.0013 -14.45774714 0.19392837 5.27706174
-0.0028 -14.45774147 0.19392016 5.27683836
-0.0050 -14.45773577 0.19393336 5.27719761
-0.0096 -14.45770194 0.19396299 5.27800373
-0.0142 -14.45775104 0.19385631 5.27510091
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.40257264 0.24910202 6.77841395
-0.0003 -14.40257397 0.24910053 6.77837327
-0.0007 -14.40257633 0.24909918 6.77833671
-0.0014 -14.40257755 0.24908408 6.77792557
-0.0034 -14.40256208 0.24910706 6.77855089
-0.0061 -14.40259016 0.24907476 6.77767219
-0.0108 -14.40261001 0.24899734 6.77556545
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.39024881 0.26142585 7.11376244
-0.0007 -14.39024876 0.26142574 7.11375961
-0.0014 -14.39024869 0.26142682 7.11378891
-0.0030 -14.39025568 0.26140595 7.11322091
-0.0053 -14.39026521 0.26140393 7.11316591
-0.0075 -14.39029941 0.26136551 7.11212065
-0.0110 -14.39199940 0.25960795 7.06429483
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.39024931 0.26142535 7.11374883
-0.0008 -14.39024697 0.26142753 7.11380835
-0.0015 -14.39025194 0.26142357 7.11370037
-0.0034 -14.39025443 0.26140719 7.11325478
-0.0059 -14.39026914 0.26139999 7.11305881
-0.0079 -14.39029862 0.26136631 7.11214230
-0.0111 -14.39199652 0.25961083 7.06437328
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.39024921 0.26142545 7.11375153
-0.0086 -14.39024535 0.26142915 7.11385228
-0.0011 -14.38598435 0.26569116 7.22982751
-0.0023 -14.38390082 0.26776081 7.28614558
-0.0042 -14.38307659 0.26859255 7.30877832
-0.0073 -14.38342971 0.26823522 7.29905496
-0.0119 -14.38404743 0.26755992 7.28067908
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0020 -14.39024749 0.26142716 7.11379828
-0.0004 -14.38363602 0.26803848 7.29370132
-0.0012 -14.38223654 0.26943897 7.33181068
-0.0024 -14.38363234 0.26802929 7.29345128
-0.0042 -14.38407458 0.26759455 7.28162155
-0.0072 -14.38343597 0.26822895 7.29888446
-0.0314 -14.38006034 0.27154701 7.38917335
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0061 -14.39024730 0.26142736 7.11380361
-0.0004 -14.38356130 0.26811320 7.29573473
-0.0012 -14.38109985 0.27057566 7.36274165
-0.0025 -14.37988346 0.27177816 7.39546344
-0.0045 -14.37993619 0.27173294 7.39423289
-0.0073 -14.38093370 0.27073122 7.36697466
-0.0369 -14.37966275 0.27194461 7.39999255
=========== =================== =================== ===================
* Number of unique alpha determinants 3358
* Number of unique beta determinants 3358
.. >>>>> [ RES MEM : 3.284447 GB ] [ VIRT MEM : 6.040646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1191.991908 s ] [ CPU TIME: 32801.966926 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 258805
* Number of threads for diagonalization 28
* Memory(Gb) 3.642714660614729
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.6167608427 0.005209 0.144E+00 -14.4576661512 0.000004 0.105E-04 -14.4576599373 0.000005 0.125E-04 -14.4575770979 0.000315 0.395E-03 -14.3810734749 0.003670 0.297E-01 -14.3696604854 0.023676 0.143E+00 -14.3597478863 0.097315 0.406E+00 -14.3578061300 0.098274 0.479E+00 -14.2478484760 0.000839 0.148E+01 -14.2475540328 0.003480 0.175E+01
1 -14.6477245663 0.000530 0.394E-02 -14.4577194651 0.000001 0.414E-05 -14.4577178596 0.000001 0.254E-05 -14.4577028564 0.000024 0.787E-04 -14.3891088035 0.002008 0.285E+00 -14.3872060888 0.003245 0.259E-01 -14.3864102311 0.004032 0.852E-01 -14.3852469979 0.003260 0.107E+00 -14.3577757313 0.026120 0.454E+01 -14.3429702810 0.320758 0.466E+02
2 -14.6511934875 0.000060 0.126E-03 -14.4577219712 0.000000 0.402E-06 -14.4577207398 0.000000 0.482E-06 -14.4577158447 0.000003 0.264E-04 -14.3899447019 0.000295 0.852E-02 -14.3897286082 0.000361 0.349E-02 -14.3895181157 0.000340 0.348E-02 -14.3892530256 0.000533 0.286E-01 -14.3852948133 0.001535 0.474E-01 -14.3478371566 0.029744 0.599E+01
3 -14.6515578607 0.000016 0.225E-04 -14.4577222620 0.000000 0.377E-07 -14.4577210861 0.000000 0.462E-07 -14.4577172018 0.000000 0.407E-06 -14.3918145184 0.003185 0.325E+00 -14.3901589488 0.000047 0.827E-03 -14.3901107051 0.000058 0.525E-03 -14.3900731076 0.000088 0.401E-02 -14.3900061283 0.000349 0.217E-01 -14.3892904320 0.000841 0.833E-01
4 -14.6516346904 0.000005 0.400E-05 -14.4577223131 0.000000 0.126E-07 -14.4577211551 0.000000 0.123E-07 -14.4577174521 0.000000 0.877E-07 -14.4006434614 0.000240 0.249E-02 -14.3902128493 0.000016 0.866E-04 -14.3902009786 0.000023 0.592E-04 -14.3901927904 0.000024 0.386E-04 -14.3901818347 0.000045 0.206E-03 -14.3899797027 0.000047 0.937E-03
5 -14.6516525746 0.000003 0.174E-05 -14.4577223372 0.000000 0.450E-08 -14.4577211879 0.000000 0.353E-08 -14.4577175102 0.000000 0.179E-07 -14.4019718043 0.000082 0.267E-03 -14.3902263868 0.000009 0.312E-05 -14.3902237605 0.000013 0.188E-04 -14.3902184956 0.000015 0.143E-04 -14.3902118007 0.000024 0.246E-04 -14.3901241346 0.000024 0.190E-03
6 -14.6516595615 0.000001 0.626E-06 -14.4577223479 0.000000 0.154E-08 -14.4577211995 0.000000 0.190E-08 -14.4577175276 0.000000 0.301E-08 -14.4023128956 0.000035 0.141E-03 -14.3902310334 0.000006 0.263E-05 -14.3902307396 0.000007 0.257E-04 -14.3902275039 0.000007 0.125E-04 -14.3902243244 0.000013 0.490E-05 -14.3901838584 0.000013 0.348E-04
7 -14.6516625534 0.000000 0.207E-06 -14.4577223508 0.000000 0.320E-09 -14.4577212030 0.000000 0.306E-09 -14.4577175342 0.000000 0.126E-08 -14.4024531492 0.000025 0.569E-04 -14.3902336536 0.000005 0.134E-05 -14.3902327251 0.000003 0.823E-06 -14.3902313944 0.000004 0.255E-05 -14.3902297699 0.000007 0.788E-05 -14.3902128292 0.000008 0.563E-05
8 -14.6516636708 0.000000 0.925E-07 -14.4577223517 0.000000 0.897E-10 -14.4577212040 0.000000 0.957E-10 -14.4577175368 0.000000 0.880E-09 -14.4025152240 0.000013 0.248E-04 -14.3902348814 0.000003 0.683E-06 -14.3902336515 0.000002 0.302E-06 -14.3902331740 0.000002 0.740E-06 -14.3902321800 0.000004 0.532E-06 -14.3902243040 0.000005 0.581E-05
9 -14.6516641956 0.000000 0.515E-07 -14.4577223519 0.000000 0.375E-10 -14.4577212043 0.000000 0.749E-10 -14.4577175378 0.000000 0.101E-08 -14.4025402360 0.000010 0.106E-04 -14.3902355540 0.000002 0.116E-05 -14.3902341988 0.000001 0.178E-06 -14.3902340204 0.000001 0.197E-06 -14.3902332524 0.000002 0.118E-05 -14.3902292757 0.000004 0.190E-05
10 -14.6516644838 0.000000 0.320E-07 -14.4577223520 0.000000 0.132E-10 -14.4577212044 0.000000 0.243E-10 -14.4577175381 0.000000 0.312E-09 -14.4025521175 0.000007 0.341E-05 -14.3902359413 0.000002 0.294E-06 -14.3902346392 0.000001 0.472E-06 -14.3902343493 0.000001 0.487E-07 -14.3902336982 0.000002 0.382E-06 -14.3902319487 0.000003 0.155E-05
11 -14.6516646621 0.000000 0.174E-07 -14.4577223521 0.000000 0.687E-11 -14.4577212045 0.000000 0.995E-11 -14.4577175383 0.000000 0.737E-10 -14.4025587935 0.000005 0.235E-05 -14.3902361550 0.000001 0.261E-06 -14.3902350993 0.000001 0.156E-06 -14.3902344579 0.000001 0.993E-07 -14.3902339018 0.000001 0.125E-06 -14.3902330752 0.000002 0.520E-06
12 -14.6516647532 0.000000 0.695E-08 -14.4577223521 0.000000 0.244E-11 -14.4577212045 0.000000 0.742E-11 -14.4577175384 0.000000 0.607E-10 -14.4025624105 0.000004 0.118E-05 -14.3902362936 0.000001 0.131E-06 -14.3902354911 0.000001 0.236E-06 -14.3902345129 0.000001 0.270E-07 -14.3902340123 0.000001 0.148E-06 -14.3902334852 0.000001 0.209E-06
13 -14.6516647890 0.000000 0.238E-08 -14.4577223521 0.000000 0.176E-11 -14.4577212045 0.000000 0.342E-11 -14.4577175384 0.000000 0.306E-10 -14.4025642563 0.000003 0.394E-06 -14.3902364019 0.000001 0.858E-07 -14.3902357269 0.000001 0.664E-07 -14.3902345453 0.000000 0.592E-07 -14.3902340628 0.000000 0.311E-07 -14.3902336461 0.000001 0.367E-07
14 -14.6516648001 0.000000 0.894E-09 -14.4577223521 0.000000 0.104E-11 -14.4577212045 0.000000 0.134E-11 -14.4577175385 0.000000 0.150E-10 -14.4025649107 0.000002 0.303E-06 -14.3902364750 0.000001 0.662E-07 -14.3902358368 0.000000 0.454E-07 -14.3902345653 0.000000 0.285E-07 -14.3902340852 0.000000 0.166E-07 -14.3902337140 0.000000 0.354E-07
1 -14.6516648034 0.000000 0.466E-09 -14.4577223521 0.000000 0.891E-12 -14.4577212045 0.000000 0.874E-12 -14.4577175385 0.000000 0.176E-10 -14.4025650989 0.000002 0.479E-06 -14.3902365118 0.000001 0.709E-07 -14.3902358766 0.000000 0.475E-07 -14.3902345792 0.000000 0.140E-06 -14.3902340987 0.000000 0.539E-07 -14.3902337423 0.000000 0.328E-07
2 -14.6516648057 0.000000 0.229E-09 -14.4577223521 0.000000 0.547E-11 -14.4577212045 0.000000 0.375E-11 -14.4577175385 0.000000 0.801E-10 -14.4025652088 0.000002 0.791E-06 -14.3902365365 0.000001 0.143E-06 -14.3902359020 0.000000 0.606E-07 -14.3902345867 0.000000 0.144E-06 -14.3902341064 0.000000 0.598E-07 -14.3902337594 0.000000 0.960E-07
3 -14.6516648069 0.000000 0.106E-09 -14.4577223521 0.000000 0.240E-11 -14.4577212045 0.000000 0.241E-11 -14.4577175385 0.000000 0.372E-10 -14.4025652745 0.000001 0.325E-06 -14.3902365509 0.000000 0.143E-06 -14.3902359161 0.000000 0.694E-07 -14.3902345905 0.000000 0.374E-07 -14.3902341107 0.000000 0.299E-07 -14.3902337683 0.000000 0.423E-07
4 -14.6516648074 0.000000 0.465E-10 -14.4577223521 0.000000 0.228E-12 -14.4577212045 0.000000 0.318E-12 -14.4577175385 0.000000 0.668E-11 -14.4025653174 0.000001 0.118E-06 -14.3902365599 0.000000 0.868E-07 -14.3902359239 0.000000 0.376E-07 -14.3902345930 0.000000 0.156E-07 -14.3902341131 0.000000 0.952E-08 -14.3902337735 0.000000 0.323E-07
5 -14.6516648076 0.000000 0.206E-10 -14.4577223521 0.000000 0.122E-12 -14.4577212045 0.000000 0.158E-12 -14.4577175386 0.000000 0.268E-11 -14.4025653439 0.000000 0.107E-06 -14.3902365665 0.000000 0.117E-06 -14.3902359284 0.000000 0.481E-07 -14.3902345954 0.000000 0.219E-07 -14.3902341151 0.000000 0.154E-07 -14.3902337770 0.000000 0.195E-07
6 -14.6516648077 0.000000 0.807E-11 -14.4577223521 0.000000 0.112E-12 -14.4577212045 0.000000 0.902E-13 -14.4577175386 0.000000 0.161E-11 -14.4025653622 0.000000 0.737E-07 -14.3902365725 0.000000 0.575E-07 -14.3902359316 0.000000 0.235E-07 -14.3902345977 0.000000 0.267E-07 -14.3902341169 0.000000 0.121E-07 -14.3902337795 0.000000 0.211E-07
7 -14.6516648077 0.000000 0.295E-11 -14.4577223521 0.000000 0.629E-13 -14.4577212045 0.000000 0.821E-13 -14.4577175386 0.000000 0.168E-11 -14.4025653772 0.000000 0.238E-07 -14.3902365779 0.000000 0.210E-07 -14.3902359339 0.000000 0.378E-08 -14.3902345996 0.000000 0.206E-07 -14.3902341183 0.000000 0.141E-07 -14.3902337812 0.000000 0.859E-08
8 -14.6516648077 0.000000 0.112E-11 -14.4577223521 0.000000 0.498E-13 -14.4577212045 0.000000 0.198E-13 -14.4577175386 0.000000 0.152E-11 -14.4025653887 0.000000 0.424E-07 -14.3902365829 0.000000 0.271E-07 -14.3902359355 0.000000 0.562E-08 -14.3902346008 0.000000 0.137E-07 -14.3902341192 0.000000 0.139E-07 -14.3902337824 0.000000 0.989E-08
9 -14.6516648077 0.000000 0.427E-12 -14.4577223521 -0.000000 0.116E-13 -14.4577212045 0.000000 0.734E-14 -14.4577175386 0.000000 0.497E-12 -14.4025653965 0.000000 0.171E-07 -14.3902365868 0.000000 0.140E-07 -14.3902359365 0.000000 0.896E-08 -14.3902346016 0.000000 0.898E-08 -14.3902341196 0.000000 0.583E-08 -14.3902337832 0.000000 0.100E-07
10 -14.6516648077 0.000000 0.151E-12 -14.4577223521 -0.000000 0.714E-14 -14.4577212045 0.000000 0.107E-13 -14.4577175386 0.000000 0.474E-12 -14.4025654017 0.000000 0.134E-07 -14.3902365894 0.000000 0.625E-08 -14.3902359372 0.000000 0.496E-08 -14.3902346021 0.000000 0.534E-08 -14.3902341199 0.000000 0.330E-08 -14.3902337836 0.000000 0.673E-08
11 -14.6516648077 0.000000 0.620E-13 -14.4577223521 -0.000000 0.243E-14 -14.4577212045 0.000000 0.298E-14 -14.4577175386 0.000000 0.593E-13 -14.4025654048 0.000000 0.854E-08 -14.3902365910 0.000000 0.718E-08 -14.3902359376 0.000000 0.885E-09 -14.3902346024 0.000000 0.104E-08 -14.3902341201 0.000000 0.945E-09 -14.3902337839 0.000000 0.111E-09
12 -14.6516648077 0.000000 0.233E-13 -14.4577223521 -0.000000 0.590E-15 -14.4577212045 0.000000 0.461E-15 -14.4577175386 0.000000 0.107E-13 -14.4025654064 0.000000 0.345E-09 -14.3902365918 0.000000 0.553E-09 -14.3902359378 0.000000 0.127E-09 -14.3902346026 0.000000 0.184E-09 -14.3902341201 0.000000 0.914E-10 -14.3902337841 0.000000 0.636E-10
13 -14.6516648077 0.000000 0.782E-14 -14.4577223521 -0.000000 0.540E-15 -14.4577212045 0.000000 0.185E-15 -14.4577175386 0.000000 0.989E-14 -14.4025654071 0.000000 0.190E-08 -14.3902365922 0.000000 0.123E-08 -14.3902359379 0.000000 0.251E-09 -14.3902346026 0.000000 0.166E-09 -14.3902341202 0.000000 0.721E-10 -14.3902337841 0.000000 0.241E-09
14 -14.6516648077 0.000000 0.229E-14 -14.4577223521 -0.000000 0.180E-15 -14.4577212045 0.000000 0.500E-16 -14.4577175386 -0.000000 0.830E-14 -14.4025654075 0.000000 0.104E-08 -14.3902365924 0.000000 0.546E-09 -14.3902359380 0.000000 0.138E-09 -14.3902346027 0.000000 0.103E-09 -14.3902341202 0.000000 0.826E-10 -14.3902337842 0.000000 0.980E-10
1 -14.6516648077 0.000000 0.122E-14 -14.4577223521 -0.000000 0.113E-15 -14.4577212045 0.000000 0.493E-16 -14.4577175386 -0.000000 0.377E-14 -14.4025654076 0.000000 0.371E-09 -14.3902365925 0.000000 0.212E-09 -14.3902359380 0.000000 0.765E-10 -14.3902346027 0.000000 0.717E-10 -14.3902341202 0.000000 0.592E-10 -14.3902337842 0.000000 0.633E-10
2 -14.6516648077 0.000000 0.529E-15 -14.4577223521 -0.000000 0.419E-15 -14.4577212045 0.000000 0.195E-15 -14.4577175386 -0.000000 0.948E-14 -14.4025654077 0.000000 0.642E-09 -14.3902365925 0.000000 0.181E-09 -14.3902359380 0.000000 0.128E-09 -14.3902346027 0.000000 0.139E-09 -14.3902341202 0.000000 0.825E-10 -14.3902337842 0.000000 0.962E-10
3 -14.6516648077 0.000000 0.246E-15 -14.4577223521 -0.000000 0.200E-15 -14.4577212045 0.000000 0.571E-16 -14.4577175386 -0.000000 0.492E-14 -14.4025654077 0.000000 0.268E-09 -14.3902365925 0.000000 0.708E-10 -14.3902359380 0.000000 0.183E-10 -14.3902346027 0.000000 0.170E-10 -14.3902341202 0.000000 0.703E-11 -14.3902337842 0.000000 0.813E-11
4 -14.6516648077 0.000000 0.103E-15 -14.4577223521 -0.000000 0.274E-16 -14.4577212045 0.000000 0.698E-17 -14.4577175386 -0.000000 0.748E-15 -14.4025654077 0.000000 0.835E-10 -14.3902365925 0.000000 0.228E-10 -14.3902359380 0.000000 0.472E-11 -14.3902346027 0.000000 0.861E-11 -14.3902341202 -0.000000 0.710E-11 -14.3902337842 0.000000 0.566E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.965916 GB ] [ VIRT MEM : 9.612003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2280.480981 s ] [ CPU TIME: 62933.191499 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.880848 GB ] [ VIRT MEM : 6.526054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2280.490970 s ] [ CPU TIME: 62933.471239 s ] <<<<< ..
* Energy of state 1 -14.65166480771613
* S^2 of state 1 0.2958553054343256E-11
* Energy of state 2 -14.45772235210159
* S^2 of state 2 -0.6540270515549802E-13
* Energy of state 3 -14.45772120453465
* S^2 of state 3 0.1218028043373467E-13
* Energy of state 4 -14.45771753856266
* S^2 of state 4 -0.2159514435580168E-13
* Energy of state 5 -14.40256540773086
* S^2 of state 5 0.1103385680790121E-09
* Energy of state 6 -14.39023659252899
* S^2 of state 6 0.4131652396566006E-10
* Energy of state 7 -14.39023593800881
* S^2 of state 7 0.6712237802752561E-11
* Energy of state 8 -14.39023460268554
* S^2 of state 8 0.1458878382763594E-10
* Energy of state 9 -14.39023412020646
* S^2 of state 9 -0.3851420306195770E-11
* Energy of state 10 -14.39023378418517
* S^2 of state 10 0.1162627575372868E-10
* Saved determinants 258805
* Saved determinants 258805
.. >>>>> [ RES MEM : 3.371964 GB ] [ VIRT MEM : 6.007706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2290.574185 s ] [ CPU TIME: 62994.876215 s ] <<<<< ..
* Number of generators 245414
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.626879 3.857761 2.070355
1.871026 5.987402 5.022600 2.595181 2.995394
4.408556
.. >>>>> [ RES MEM : 3.382099 GB ] [ VIRT MEM : 6.022163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2290.777323 s ] [ CPU TIME: 63000.557951 s ] <<<<< ..
* Number of selectors 245414
* pt2_n_tasks_max 8
* PT2 Energy denominator -14.65166480771613
* PT2 Energy denominator -14.45772235210159
* PT2 Energy denominator -14.45772120453465
* PT2 Energy denominator -14.45771753856266
* PT2 Energy denominator -14.40256540773086
* PT2 Energy denominator -14.39023659252899
* PT2 Energy denominator -14.39023593800881
* PT2 Energy denominator -14.39023460268554
* PT2 Energy denominator -14.39023412020646
* PT2 Energy denominator -14.39023378418517
.. >>>>> [ RES MEM : 3.420265 GB ] [ VIRT MEM : 6.060547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2290.861764 s ] [ CPU TIME: 63002.921686 s ] <<<<< ..
* Number of generators 97977
* Number of comb teeth 5
.. >>>>> [ RES MEM : 3.420265 GB ] [ VIRT MEM : 6.060547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2290.911895 s ] [ CPU TIME: 63004.319203 s ] <<<<< ..
* Number of selectors 97977
* pt2_n_tasks_max 8
* Number of tasks 98159
* Number of fragmented tasks 38
* Number of threads for PT2 28
* Memory (Gb) 0.2900289699062705
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.651672 0.177E-05 0.000109 0.353E-04 0.000001 0.913E-07 4.8051
7 -14.651675 0.166E-05 0.000147 0.283E-04 0.000001 0.101E-06 6.0706
19 -14.651675 0.808E-06 0.000156 0.139E-04 0.000001 0.487E-07 7.2161
30 -14.651675 0.683E-06 0.000161 0.119E-04 0.000001 0.403E-07 8.6165
67 -14.651674 0.179E-06 0.000146 0.321E-05 0.000001 0.102E-07 10.5942
136 -14.651675 0.139E-06 0.000149 0.244E-05 0.000001 0.811E-08 11.9563
231 -14.651674 0.962E-07 0.000146 0.168E-05 0.000001 0.564E-08 13.7151
316 -14.651674 0.819E-07 0.000146 0.142E-05 0.000001 0.482E-08 15.3568
460 -14.651674 0.725E-07 0.000146 0.127E-05 0.000001 0.423E-08 16.6540
571 -14.651674 0.657E-07 0.000147 0.115E-05 0.000001 0.384E-08 17.9698
657 -14.651674 0.706E-07 0.000147 0.127E-05 0.000001 0.402E-08 18.9883
804 -14.651674 0.638E-07 0.000147 0.117E-05 0.000001 0.359E-08 19.9960
835 -14.651674 0.629E-07 0.000148 0.115E-05 0.000001 0.353E-08 21.0633
984 -14.651674 0.577E-07 0.000147 0.108E-05 0.000001 0.321E-08 22.0677
1116 -14.651674 0.548E-07 0.000147 0.103E-05 0.000001 0.303E-08 23.1490
1250 -14.651674 0.523E-07 0.000147 0.987E-06 0.000001 0.289E-08 24.1786
1422 -14.651674 0.489E-07 0.000147 0.932E-06 0.000001 0.269E-08 25.2536
1671 -14.651674 0.449E-07 0.000148 0.858E-06 0.000001 0.246E-08 26.2884
1884 -14.651674 0.421E-07 0.000147 0.798E-06 0.000001 0.233E-08 27.4708
2186 -14.651674 0.387E-07 0.000147 0.729E-06 0.000001 0.215E-08 28.4709
2434 -14.651674 0.368E-07 0.000147 0.691E-06 0.000001 0.205E-08 29.6620
2545 -14.651674 0.360E-07 0.000147 0.672E-06 0.000001 0.201E-08 30.8487
2965 -14.651674 0.346E-07 0.000148 0.653E-06 0.000001 0.192E-08 32.1006
3151 -14.651674 0.332E-07 0.000148 0.625E-06 0.000001 0.184E-08 33.1291
3418 -14.651674 0.325E-07 0.000148 0.612E-06 0.000001 0.180E-08 34.1582
3624 -14.651674 0.317E-07 0.000148 0.599E-06 0.000001 0.176E-08 35.1903
3962 -14.651674 0.305E-07 0.000149 0.574E-06 0.000001 0.169E-08 36.2534
4218 -14.651674 0.292E-07 0.000148 0.549E-06 0.000001 0.162E-08 37.2534
4521 -14.651674 0.283E-07 0.000149 0.532E-06 0.000001 0.158E-08 38.4919
4839 -14.651674 0.273E-07 0.000149 0.511E-06 0.000001 0.152E-08 39.7643
5284 -14.651674 0.261E-07 0.000149 0.491E-06 0.000001 0.145E-08 41.5059
5692 -14.651674 0.250E-07 0.000149 0.468E-06 0.000001 0.139E-08 42.5154
6110 -14.651674 0.240E-07 0.000149 0.451E-06 0.000001 0.134E-08 43.5450
6450 -14.651674 0.235E-07 0.000149 0.442E-06 0.000001 0.131E-08 44.6139
6774 -14.651674 0.228E-07 0.000149 0.430E-06 0.000001 0.127E-08 45.6300
7097 -14.651674 0.222E-07 0.000149 0.418E-06 0.000001 0.124E-08 46.6324
7444 -14.651674 0.217E-07 0.000149 0.409E-06 0.000001 0.121E-08 47.6569
7805 -14.651675 0.219E-07 0.000149 0.413E-06 0.000001 0.121E-08 48.7434
8205 -14.651674 0.213E-07 0.000149 0.402E-06 0.000001 0.118E-08 49.7526
8571 -14.651674 0.207E-07 0.000149 0.391E-06 0.000001 0.114E-08 50.7567
9003 -14.651675 0.202E-07 0.000149 0.382E-06 0.000001 0.112E-08 51.8577
9321 -14.651675 0.199E-07 0.000149 0.375E-06 0.000001 0.110E-08 52.9813
9789 -14.651674 0.195E-07 0.000149 0.368E-06 0.000001 0.108E-08 53.9816
10085 -14.651675 0.192E-07 0.000149 0.362E-06 0.000001 0.106E-08 55.0432
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.511971 GB ] [ VIRT MEM : 6.097034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2346.664695 s ] [ CPU TIME: 64547.403841 s ] <<<<< ..
* Number of generators 103437
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.512474 GB ] [ VIRT MEM : 6.097034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2346.716604 s ] [ CPU TIME: 64548.839662 s ] <<<<< ..
* Number of selectors 103437
* pt2_n_tasks_max 8
* Number of tasks 103905
* Number of fragmented tasks 126
* Number of threads for PT2 28
* Memory (Gb) 0.2953433431312442
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457736 0.135E-05 0.000189 0.217E-04 0.000001 0.899E-07 6.6517
6 -14.457743 0.313E-05 0.000306 0.564E-04 0.000002 0.176E-06 7.9169
15 -14.457742 0.150E-05 0.000281 0.263E-04 0.000001 0.874E-07 9.4104
31 -14.457741 0.637E-06 0.000278 0.111E-04 0.000001 0.383E-07 10.4191
51 -14.457742 0.839E-06 0.000286 0.143E-04 0.000002 0.501E-07 11.6638
79 -14.457742 0.795E-06 0.000294 0.138E-04 0.000002 0.465E-07 12.8559
121 -14.457743 0.642E-06 0.000297 0.112E-04 0.000002 0.378E-07 14.3922
160 -14.457742 0.518E-06 0.000292 0.894E-05 0.000002 0.308E-07 15.6928
228 -14.457742 0.433E-06 0.000293 0.750E-05 0.000002 0.256E-07 17.1216
297 -14.457743 0.240E-06 0.000306 0.447E-05 0.000002 0.132E-07 18.6116
389 -14.457743 0.194E-06 0.000303 0.360E-05 0.000002 0.107E-07 19.9341
527 -14.457743 0.204E-06 0.000307 0.370E-05 0.000002 0.114E-07 21.2767
605 -14.457743 0.179E-06 0.000305 0.325E-05 0.000002 0.100E-07 22.4072
722 -14.457743 0.153E-06 0.000303 0.277E-05 0.000002 0.856E-08 23.4191
858 -14.457743 0.138E-06 0.000302 0.250E-05 0.000002 0.776E-08 24.4568
1023 -14.457743 0.134E-06 0.000304 0.247E-05 0.000002 0.744E-08 25.8223
1152 -14.457743 0.124E-06 0.000303 0.227E-05 0.000002 0.687E-08 26.8599
1322 -14.457743 0.113E-06 0.000303 0.208E-05 0.000002 0.628E-08 28.1583
1495 -14.457743 0.103E-06 0.000302 0.189E-05 0.000002 0.568E-08 29.2143
1614 -14.457743 0.101E-06 0.000303 0.186E-05 0.000002 0.560E-08 30.2143
1796 -14.457743 0.948E-07 0.000303 0.174E-05 0.000002 0.527E-08 31.2473
1981 -14.457743 0.897E-07 0.000303 0.165E-05 0.000002 0.497E-08 32.3430
2135 -14.457743 0.857E-07 0.000303 0.157E-05 0.000002 0.476E-08 33.4012
2396 -14.457743 0.827E-07 0.000304 0.151E-05 0.000002 0.460E-08 34.4831
2602 -14.457743 0.784E-07 0.000303 0.143E-05 0.000002 0.436E-08 35.4834
2932 -14.457743 0.799E-07 0.000304 0.148E-05 0.000002 0.441E-08 36.5076
3212 -14.457743 0.755E-07 0.000304 0.140E-05 0.000002 0.417E-08 37.9147
3582 -14.457743 0.706E-07 0.000304 0.130E-05 0.000002 0.391E-08 39.0317
3826 -14.457743 0.680E-07 0.000303 0.125E-05 0.000002 0.377E-08 40.2387
4183 -14.457743 0.661E-07 0.000304 0.122E-05 0.000002 0.365E-08 41.2523
4487 -14.457743 0.640E-07 0.000304 0.118E-05 0.000002 0.354E-08 42.2813
4800 -14.457743 0.611E-07 0.000304 0.112E-05 0.000002 0.339E-08 43.2855
5122 -14.457743 0.593E-07 0.000304 0.109E-05 0.000002 0.328E-08 44.2902
5416 -14.457743 0.571E-07 0.000304 0.105E-05 0.000002 0.316E-08 45.3002
5727 -14.457743 0.564E-07 0.000304 0.104E-05 0.000002 0.311E-08 46.3415
5967 -14.457743 0.550E-07 0.000304 0.102E-05 0.000002 0.304E-08 47.3424
6296 -14.457743 0.528E-07 0.000304 0.977E-06 0.000002 0.292E-08 48.3694
6626 -14.457743 0.509E-07 0.000303 0.941E-06 0.000002 0.281E-08 49.3695
7000 -14.457743 0.506E-07 0.000304 0.935E-06 0.000002 0.279E-08 50.3930
7301 -14.457743 0.499E-07 0.000304 0.921E-06 0.000002 0.276E-08 51.4003
7624 -14.457743 0.489E-07 0.000304 0.910E-06 0.000002 0.269E-08 52.4213
8047 -14.457743 0.484E-07 0.000305 0.899E-06 0.000002 0.267E-08 53.5095
8464 -14.457743 0.475E-07 0.000305 0.881E-06 0.000002 0.262E-08 54.5895
8843 -14.457743 0.464E-07 0.000305 0.860E-06 0.000002 0.256E-08 55.6414
9159 -14.457743 0.454E-07 0.000305 0.840E-06 0.000002 0.250E-08 56.6769
9658 -14.457743 0.445E-07 0.000305 0.824E-06 0.000002 0.245E-08 57.7398
10035 -14.457743 0.435E-07 0.000305 0.804E-06 0.000002 0.240E-08 58.7937
10430 -14.457743 0.430E-07 0.000305 0.798E-06 0.000002 0.236E-08 59.9107
10906 -14.457743 0.419E-07 0.000305 0.779E-06 0.000002 0.231E-08 60.9151
11278 -14.457743 0.411E-07 0.000305 0.763E-06 0.000002 0.226E-08 61.9847
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.482540 GB ] [ VIRT MEM : 6.031361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2409.395446 s ] [ CPU TIME: 66284.377745 s ] <<<<< ..
* Number of generators 103936
* Number of comb teeth 11
.. >>>>> [ RES MEM : 3.482540 GB ] [ VIRT MEM : 6.031361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2409.485410 s ] [ CPU TIME: 66286.887227 s ] <<<<< ..
* Number of selectors 103936
* pt2_n_tasks_max 8
* Number of tasks 104401
* Number of fragmented tasks 135
* Number of threads for PT2 28
* Memory (Gb) 0.2958290827274322
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457737 0.225E-05 0.000218 0.365E-04 0.000001 0.139E-06 6.9264
8 -14.457738 0.892E-06 0.000233 0.137E-04 0.000001 0.622E-07 8.3790
17 -14.457740 0.905E-06 0.000267 0.148E-04 0.000002 0.572E-07 9.4833
34 -14.457742 0.837E-06 0.000299 0.155E-04 0.000002 0.470E-07 10.7764
51 -14.457743 0.892E-06 0.000314 0.156E-04 0.000002 0.526E-07 11.9180
80 -14.457743 0.762E-06 0.000314 0.135E-04 0.000002 0.440E-07 13.1501
138 -14.457743 0.707E-06 0.000324 0.124E-04 0.000002 0.411E-07 14.7427
169 -14.457744 0.690E-06 0.000328 0.120E-04 0.000002 0.404E-07 15.8017
214 -14.457744 0.624E-06 0.000328 0.108E-04 0.000002 0.367E-07 16.9681
300 -14.457743 0.262E-06 0.000323 0.472E-05 0.000002 0.147E-07 17.9722
355 -14.457743 0.264E-06 0.000325 0.479E-05 0.000002 0.147E-07 19.1484
469 -14.457743 0.226E-06 0.000325 0.410E-05 0.000002 0.125E-07 20.6429
563 -14.457743 0.201E-06 0.000324 0.366E-05 0.000002 0.112E-07 21.6652
663 -14.457743 0.173E-06 0.000322 0.314E-05 0.000002 0.964E-08 22.6954
768 -14.457743 0.170E-06 0.000323 0.307E-05 0.000002 0.948E-08 23.8621
916 -14.457743 0.151E-06 0.000322 0.272E-05 0.000002 0.842E-08 25.0207
1059 -14.457743 0.136E-06 0.000321 0.246E-05 0.000002 0.758E-08 26.2073
1210 -14.457743 0.123E-06 0.000321 0.223E-05 0.000002 0.688E-08 27.3014
1361 -14.457743 0.117E-06 0.000321 0.211E-05 0.000002 0.654E-08 28.4167
1483 -14.457743 0.110E-06 0.000320 0.198E-05 0.000002 0.615E-08 29.5136
1667 -14.457743 0.102E-06 0.000320 0.187E-05 0.000002 0.568E-08 30.5136
1872 -14.457743 0.945E-07 0.000320 0.173E-05 0.000002 0.524E-08 31.7367
2065 -14.457743 0.870E-07 0.000319 0.159E-05 0.000002 0.484E-08 32.7648
2259 -14.457743 0.832E-07 0.000320 0.152E-05 0.000002 0.463E-08 34.0262
2592 -14.457743 0.784E-07 0.000320 0.143E-05 0.000002 0.437E-08 35.0988
2818 -14.457743 0.750E-07 0.000320 0.136E-05 0.000002 0.419E-08 36.1411
3091 -14.457743 0.737E-07 0.000321 0.137E-05 0.000002 0.406E-08 37.1412
3350 -14.457743 0.692E-07 0.000320 0.129E-05 0.000002 0.381E-08 38.1757
3604 -14.457743 0.681E-07 0.000321 0.127E-05 0.000002 0.374E-08 39.1931
3904 -14.457743 0.645E-07 0.000321 0.120E-05 0.000002 0.355E-08 40.4855
4206 -14.457743 0.623E-07 0.000321 0.116E-05 0.000002 0.342E-08 41.6303
4566 -14.457743 0.606E-07 0.000321 0.113E-05 0.000002 0.332E-08 42.6551
4906 -14.457743 0.578E-07 0.000321 0.108E-05 0.000002 0.316E-08 43.6566
5187 -14.457743 0.568E-07 0.000321 0.106E-05 0.000002 0.311E-08 44.7308
5497 -14.457743 0.553E-07 0.000321 0.105E-05 0.000002 0.301E-08 45.7309
5812 -14.457743 0.533E-07 0.000321 0.101E-05 0.000002 0.291E-08 46.7347
6150 -14.457743 0.519E-07 0.000321 0.977E-06 0.000002 0.284E-08 47.7950
6442 -14.457743 0.504E-07 0.000321 0.948E-06 0.000002 0.275E-08 48.9307
6829 -14.457743 0.489E-07 0.000321 0.918E-06 0.000002 0.268E-08 49.9351
7084 -14.457743 0.485E-07 0.000321 0.908E-06 0.000002 0.266E-08 51.0201
7513 -14.457743 0.482E-07 0.000321 0.909E-06 0.000002 0.263E-08 52.1517
7974 -14.457743 0.471E-07 0.000322 0.885E-06 0.000002 0.257E-08 53.1593
8316 -14.457743 0.460E-07 0.000322 0.863E-06 0.000002 0.252E-08 54.1790
8687 -14.457743 0.449E-07 0.000322 0.842E-06 0.000002 0.246E-08 55.2110
9143 -14.457743 0.439E-07 0.000321 0.822E-06 0.000002 0.240E-08 56.2802
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.510376 GB ] [ VIRT MEM : 6.055786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2466.511640 s ] [ CPU TIME: 67865.233177 s ] <<<<< ..
* Number of generators 101839
* Number of comb teeth 9
.. >>>>> [ RES MEM : 3.510376 GB ] [ VIRT MEM : 6.055786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2466.601171 s ] [ CPU TIME: 67867.722069 s ] <<<<< ..
* Number of selectors 101839
* pt2_n_tasks_max 8
* Number of tasks 102298
* Number of fragmented tasks 111
* Number of threads for PT2 28
* Memory (Gb) 0.2937879991903901
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.457751 0.135E-04 0.000503 0.241E-03 0.000002 0.757E-06 6.7679
6 -14.457755 0.654E-05 0.000580 0.119E-03 0.000003 0.368E-06 8.1291
19 -14.457743 0.226E-05 0.000378 0.405E-04 0.000002 0.129E-06 9.2577
41 -14.457743 0.134E-05 0.000377 0.233E-04 0.000002 0.789E-07 10.3218
55 -14.457744 0.108E-05 0.000378 0.185E-04 0.000002 0.648E-07 11.3688
75 -14.457743 0.847E-06 0.000375 0.143E-04 0.000002 0.513E-07 12.5215
134 -14.457743 0.703E-06 0.000377 0.120E-04 0.000002 0.421E-07 14.4190
173 -14.457743 0.587E-06 0.000372 0.100E-04 0.000002 0.351E-07 15.7285
213 -14.457744 0.354E-06 0.000383 0.662E-05 0.000002 0.194E-07 16.8655
305 -14.457744 0.270E-06 0.000380 0.507E-05 0.000002 0.147E-07 17.9439
367 -14.457744 0.263E-06 0.000382 0.492E-05 0.000002 0.144E-07 19.2145
434 -14.457744 0.231E-06 0.000381 0.429E-05 0.000002 0.127E-07 20.4525
560 -14.457744 0.192E-06 0.000378 0.354E-05 0.000002 0.106E-07 21.5330
696 -14.457744 0.175E-06 0.000379 0.321E-05 0.000002 0.976E-08 22.5728
769 -14.457744 0.171E-06 0.000380 0.320E-05 0.000002 0.935E-08 23.6235
909 -14.457744 0.156E-06 0.000380 0.291E-05 0.000002 0.861E-08 24.7971
1039 -14.457744 0.150E-06 0.000380 0.287E-05 0.000002 0.811E-08 25.8875
1225 -14.457744 0.144E-06 0.000382 0.272E-05 0.000002 0.785E-08 26.8932
1331 -14.457744 0.137E-06 0.000381 0.260E-05 0.000002 0.747E-08 27.9028
1497 -14.457744 0.130E-06 0.000382 0.248E-05 0.000002 0.708E-08 29.6844
1761 -14.457744 0.122E-06 0.000381 0.230E-05 0.000002 0.662E-08 30.8749
1974 -14.457744 0.114E-06 0.000381 0.214E-05 0.000002 0.625E-08 31.9414
2200 -14.457744 0.105E-06 0.000380 0.195E-05 0.000002 0.575E-08 33.0507
2405 -14.457744 0.100E-06 0.000380 0.187E-05 0.000002 0.553E-08 34.0889
2647 -14.457744 0.978E-07 0.000380 0.184E-05 0.000002 0.536E-08 35.0956
2850 -14.457744 0.927E-07 0.000380 0.174E-05 0.000002 0.508E-08 36.3814
3206 -14.457744 0.878E-07 0.000380 0.166E-05 0.000002 0.481E-08 37.3832
3487 -14.457744 0.852E-07 0.000381 0.160E-05 0.000002 0.467E-08 38.4054
3726 -14.457744 0.827E-07 0.000381 0.155E-05 0.000002 0.454E-08 39.4965
4073 -14.457744 0.795E-07 0.000382 0.149E-05 0.000002 0.436E-08 40.5555
4359 -14.457744 0.761E-07 0.000381 0.142E-05 0.000002 0.418E-08 41.6949
4692 -14.457744 0.734E-07 0.000381 0.138E-05 0.000002 0.403E-08 42.7604
4961 -14.457744 0.714E-07 0.000381 0.134E-05 0.000002 0.393E-08 43.7604
5269 -14.457744 0.695E-07 0.000381 0.130E-05 0.000002 0.383E-08 44.8530
5615 -14.457744 0.678E-07 0.000381 0.127E-05 0.000002 0.373E-08 45.8531
5957 -14.457744 0.657E-07 0.000381 0.123E-05 0.000002 0.361E-08 46.9069
6306 -14.457744 0.639E-07 0.000381 0.120E-05 0.000002 0.352E-08 47.9251
6633 -14.457744 0.621E-07 0.000381 0.116E-05 0.000002 0.342E-08 49.0638
7015 -14.457744 0.599E-07 0.000380 0.112E-05 0.000002 0.331E-08 50.1158
7406 -14.457744 0.579E-07 0.000380 0.108E-05 0.000002 0.320E-08 51.1621
7766 -14.457744 0.559E-07 0.000380 0.104E-05 0.000002 0.309E-08 52.3144
8207 -14.457744 0.546E-07 0.000380 0.102E-05 0.000002 0.301E-08 53.3154
8550 -14.457744 0.535E-07 0.000380 0.100E-05 0.000002 0.295E-08 54.3170
8948 -14.457744 0.524E-07 0.000380 0.983E-06 0.000002 0.288E-08 55.3744
9360 -14.457744 0.518E-07 0.000380 0.970E-06 0.000002 0.285E-08 56.4890
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.491158 GB ] [ VIRT MEM : 6.036167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2523.710811 s ] [ CPU TIME: 69450.319073 s ] <<<<< ..
* Number of generators 89755
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.491158 GB ] [ VIRT MEM : 6.036167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2523.760719 s ] [ CPU TIME: 69451.647875 s ] <<<<< ..
* Number of selectors 89755
* pt2_n_tasks_max 8
* Number of tasks 89989
* Number of fragmented tasks 42
* Number of threads for PT2 28
* Memory (Gb) 0.2820264132693410
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.402573 0.243E-05 0.000114 0.411E-04 0.000001 0.147E-06 5.3863
6 -14.402572 0.110E-05 0.000104 0.190E-04 0.000001 0.656E-07 6.8630
76 -14.402572 0.219E-06 0.000103 0.377E-05 0.000001 0.130E-07 8.8654
120 -14.402572 0.185E-06 0.000102 0.309E-05 0.000001 0.114E-07 10.0619
238 -14.402572 0.133E-06 0.000103 0.223E-05 0.000001 0.811E-08 11.6194
356 -14.402573 0.106E-06 0.000103 0.178E-05 0.000001 0.642E-08 13.5764
429 -14.402573 0.985E-07 0.000104 0.165E-05 0.000001 0.600E-08 14.9913
687 -14.402573 0.858E-07 0.000106 0.146E-05 0.000001 0.515E-08 16.0256
790 -14.402573 0.831E-07 0.000105 0.143E-05 0.000001 0.494E-08 17.2106
944 -14.402573 0.738E-07 0.000105 0.126E-05 0.000001 0.440E-08 18.5397
1156 -14.402573 0.674E-07 0.000105 0.116E-05 0.000001 0.398E-08 19.5838
1385 -14.402573 0.597E-07 0.000104 0.103E-05 0.000001 0.354E-08 20.5859
1405 -14.402573 0.593E-07 0.000104 0.102E-05 0.000001 0.352E-08 21.6130
1640 -14.402573 0.551E-07 0.000104 0.959E-06 0.000001 0.324E-08 22.6765
1762 -14.402573 0.585E-07 0.000105 0.104E-05 0.000001 0.337E-08 23.9500
2162 -14.402573 0.535E-07 0.000105 0.956E-06 0.000001 0.307E-08 24.9522
2353 -14.402573 0.517E-07 0.000106 0.924E-06 0.000001 0.297E-08 25.9659
2538 -14.402573 0.488E-07 0.000105 0.870E-06 0.000001 0.280E-08 27.0281
2786 -14.402573 0.473E-07 0.000105 0.843E-06 0.000001 0.272E-08 28.1799
2994 -14.402573 0.451E-07 0.000105 0.803E-06 0.000001 0.260E-08 29.4616
3440 -14.402573 0.412E-07 0.000105 0.732E-06 0.000001 0.238E-08 30.4881
3674 -14.402573 0.404E-07 0.000105 0.720E-06 0.000001 0.233E-08 31.5234
4134 -14.402573 0.379E-07 0.000105 0.677E-06 0.000001 0.218E-08 32.6100
4536 -14.402573 0.368E-07 0.000105 0.656E-06 0.000001 0.212E-08 33.7014
4842 -14.402573 0.355E-07 0.000106 0.632E-06 0.000001 0.205E-08 34.8070
5289 -14.402573 0.344E-07 0.000106 0.615E-06 0.000001 0.198E-08 35.8070
5544 -14.402573 0.337E-07 0.000106 0.602E-06 0.000001 0.194E-08 36.8249
5942 -14.402573 0.326E-07 0.000106 0.581E-06 0.000001 0.187E-08 37.8795
6213 -14.402573 0.318E-07 0.000106 0.568E-06 0.000001 0.183E-08 39.0253
6600 -14.402573 0.307E-07 0.000105 0.547E-06 0.000001 0.177E-08 40.0674
7004 -14.402573 0.297E-07 0.000105 0.529E-06 0.000001 0.171E-08 41.0723
7320 -14.402573 0.288E-07 0.000105 0.513E-06 0.000001 0.166E-08 42.1805
7795 -14.402573 0.282E-07 0.000105 0.504E-06 0.000001 0.163E-08 43.1847
8047 -14.402573 0.277E-07 0.000105 0.495E-06 0.000001 0.160E-08 44.2512
8482 -14.402573 0.270E-07 0.000105 0.482E-06 0.000001 0.155E-08 45.2624
8813 -14.402573 0.265E-07 0.000105 0.472E-06 0.000001 0.152E-08 46.4475
9289 -14.402573 0.259E-07 0.000105 0.463E-06 0.000001 0.149E-08 47.4475
9643 -14.402573 0.256E-07 0.000105 0.456E-06 0.000001 0.147E-08 48.4704
9858 -14.402573 0.253E-07 0.000105 0.452E-06 0.000001 0.145E-08 49.4812
10258 -14.402573 0.247E-07 0.000105 0.442E-06 0.000001 0.142E-08 50.4855
10651 -14.402573 0.241E-07 0.000105 0.431E-06 0.000001 0.139E-08 51.5143
11074 -14.402573 0.238E-07 0.000105 0.425E-06 0.000001 0.137E-08 52.5230
11503 -14.402573 0.231E-07 0.000105 0.413E-06 0.000001 0.133E-08 53.5879
11975 -14.402573 0.225E-07 0.000105 0.401E-06 0.000001 0.129E-08 54.6285
12397 -14.402573 0.222E-07 0.000105 0.395E-06 0.000001 0.128E-08 55.7094
12886 -14.402573 0.217E-07 0.000105 0.388E-06 0.000001 0.125E-08 56.7187
13295 -14.402573 0.214E-07 0.000105 0.381E-06 0.000001 0.123E-08 57.7721
13794 -14.402573 0.210E-07 0.000105 0.375E-06 0.000001 0.121E-08 58.8142
14272 -14.402573 0.206E-07 0.000105 0.368E-06 0.000001 0.118E-08 59.8385
14700 -14.402573 0.204E-07 0.000105 0.366E-06 0.000001 0.117E-08 60.8588
15177 -14.402573 0.201E-07 0.000105 0.360E-06 0.000001 0.116E-08 61.8645
15645 -14.402573 0.199E-07 0.000105 0.356E-06 0.000001 0.114E-08 62.9032
16126 -14.402573 0.195E-07 0.000105 0.349E-06 0.000001 0.112E-08 64.0493
16725 -14.402573 0.191E-07 0.000105 0.343E-06 0.000001 0.110E-08 65.0773
17185 -14.402573 0.190E-07 0.000105 0.341E-06 0.000001 0.109E-08 66.2290
17659 -14.402573 0.187E-07 0.000105 0.335E-06 0.000001 0.107E-08 67.2666
18220 -14.402573 0.184E-07 0.000105 0.329E-06 0.000001 0.105E-08 68.3335
18721 -14.402573 0.181E-07 0.000105 0.325E-06 0.000001 0.104E-08 69.3471
19259 -14.402573 0.178E-07 0.000105 0.318E-06 0.000001 0.102E-08 70.4122
19724 -14.402573 0.175E-07 0.000105 0.313E-06 0.000001 0.100E-08 71.4969
20262 -14.402573 0.172E-07 0.000105 0.307E-06 0.000001 0.987E-09 72.5159
20779 -14.402573 0.169E-07 0.000105 0.302E-06 0.000001 0.971E-09 73.5343
21306 -14.402573 0.167E-07 0.000105 0.298E-06 0.000001 0.959E-09 74.5410
21774 -14.402573 0.165E-07 0.000105 0.295E-06 0.000001 0.949E-09 75.5732
22344 -14.402573 0.163E-07 0.000105 0.292E-06 0.000001 0.939E-09 76.6233
22834 -14.402573 0.161E-07 0.000105 0.289E-06 0.000001 0.928E-09 77.6470
23315 -14.402573 0.160E-07 0.000105 0.286E-06 0.000001 0.919E-09 78.6682
23835 -14.402573 0.158E-07 0.000105 0.282E-06 0.000001 0.907E-09 79.6686
24297 -14.402573 0.157E-07 0.000105 0.280E-06 0.000001 0.900E-09 80.6725
24835 -14.402573 0.155E-07 0.000105 0.278E-06 0.000001 0.893E-09 81.6725
25292 -14.402573 0.154E-07 0.000105 0.275E-06 0.000001 0.884E-09 82.7196
25791 -14.402573 0.152E-07 0.000105 0.273E-06 0.000001 0.875E-09 83.7378
26271 -14.402573 0.151E-07 0.000105 0.270E-06 0.000001 0.868E-09 84.7454
26747 -14.402573 0.150E-07 0.000105 0.269E-06 0.000001 0.863E-09 85.7569
27195 -14.402573 0.149E-07 0.000105 0.267E-06 0.000001 0.858E-09 86.7657
27718 -14.402573 0.148E-07 0.000105 0.265E-06 0.000001 0.850E-09 87.8161
28282 -14.402573 0.147E-07 0.000105 0.263E-06 0.000001 0.843E-09 88.8167
28747 -14.402573 0.146E-07 0.000105 0.261E-06 0.000001 0.837E-09 89.8258
29264 -14.402573 0.145E-07 0.000105 0.258E-06 0.000001 0.830E-09 90.9381
29820 -14.402573 0.143E-07 0.000105 0.255E-06 0.000001 0.820E-09 92.0374
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.418457 GB ] [ VIRT MEM : 5.962128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2616.366460 s ] [ CPU TIME: 72007.022890 s ] <<<<< ..
* Number of generators 129650
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.418457 GB ] [ VIRT MEM : 5.962128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2616.424999 s ] [ CPU TIME: 72008.583447 s ] <<<<< ..
* Number of selectors 129650
* pt2_n_tasks_max 8
* Number of tasks 129984
* Number of fragmented tasks 112
* Number of threads for PT2 28
* Memory (Gb) 0.3208565991371870
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390250 0.667E-06 0.000200 0.428E-05 0.000001 0.968E-07 6.6638
4 -14.390249 0.164E-05 0.000174 0.292E-04 0.000001 0.103E-06 8.2032
13 -14.390248 0.977E-06 0.000166 0.159E-04 0.000001 0.637E-07 9.2414
20 -14.390250 0.120E-05 0.000207 0.217E-04 0.000001 0.713E-07 10.9718
31 -14.390250 0.103E-05 0.000195 0.179E-04 0.000001 0.622E-07 12.4209
43 -14.390249 0.850E-06 0.000188 0.150E-04 0.000001 0.508E-07 13.5650
59 -14.390248 0.486E-06 0.000166 0.792E-05 0.000001 0.309E-07 14.5676
87 -14.390248 0.329E-06 0.000171 0.531E-05 0.000001 0.211E-07 15.7100
106 -14.390248 0.284E-06 0.000170 0.461E-05 0.000001 0.180E-07 16.7889
145 -14.390248 0.229E-06 0.000170 0.372E-05 0.000001 0.146E-07 17.8124
182 -14.390248 0.193E-06 0.000168 0.314E-05 0.000001 0.123E-07 18.8694
216 -14.390248 0.947E-07 0.000170 0.156E-05 0.000001 0.590E-08 19.8755
277 -14.390248 0.902E-07 0.000171 0.149E-05 0.000001 0.561E-08 21.7496
325 -14.390248 0.850E-07 0.000172 0.141E-05 0.000001 0.527E-08 22.9656
431 -14.390249 0.829E-07 0.000173 0.137E-05 0.000001 0.518E-08 24.3298
550 -14.390248 0.707E-07 0.000173 0.117E-05 0.000001 0.442E-08 25.6975
659 -14.390249 0.699E-07 0.000174 0.114E-05 0.000001 0.440E-08 27.0794
765 -14.390249 0.642E-07 0.000174 0.105E-05 0.000001 0.404E-08 28.9665
872 -14.390249 0.631E-07 0.000175 0.103E-05 0.000001 0.397E-08 30.0130
1079 -14.390249 0.607E-07 0.000175 0.981E-06 0.000001 0.384E-08 31.4679
1216 -14.390249 0.587E-07 0.000176 0.950E-06 0.000001 0.372E-08 32.7137
1354 -14.390249 0.551E-07 0.000175 0.892E-06 0.000001 0.349E-08 33.9150
1551 -14.390249 0.505E-07 0.000175 0.818E-06 0.000001 0.320E-08 36.1104
1828 -14.390249 0.465E-07 0.000175 0.753E-06 0.000001 0.295E-08 37.1105
1958 -14.390249 0.447E-07 0.000175 0.726E-06 0.000001 0.283E-08 38.1698
2141 -14.390249 0.428E-07 0.000175 0.694E-06 0.000001 0.271E-08 39.7528
2353 -14.390249 0.408E-07 0.000175 0.661E-06 0.000001 0.259E-08 40.9735
2584 -14.390249 0.384E-07 0.000175 0.623E-06 0.000001 0.243E-08 42.3306
2845 -14.390249 0.363E-07 0.000175 0.589E-06 0.000001 0.230E-08 43.3450
2975 -14.390249 0.351E-07 0.000174 0.571E-06 0.000001 0.222E-08 44.5941
3213 -14.390249 0.338E-07 0.000174 0.550E-06 0.000001 0.213E-08 45.6361
3402 -14.390249 0.328E-07 0.000175 0.534E-06 0.000001 0.207E-08 47.0962
3734 -14.390249 0.317E-07 0.000175 0.516E-06 0.000001 0.200E-08 48.1864
3874 -14.390249 0.310E-07 0.000175 0.505E-06 0.000001 0.195E-08 49.4248
4189 -14.390249 0.305E-07 0.000175 0.495E-06 0.000001 0.193E-08 50.8214
4510 -14.390249 0.291E-07 0.000175 0.473E-06 0.000001 0.183E-08 51.9838
4748 -14.390249 0.295E-07 0.000175 0.504E-06 0.000001 0.181E-08 53.0139
5005 -14.390249 0.285E-07 0.000175 0.488E-06 0.000001 0.175E-08 54.0222
5236 -14.390249 0.277E-07 0.000175 0.474E-06 0.000001 0.170E-08 55.0433
5488 -14.390249 0.272E-07 0.000175 0.465E-06 0.000001 0.167E-08 56.1072
5725 -14.390249 0.265E-07 0.000175 0.452E-06 0.000001 0.163E-08 57.1733
6016 -14.390249 0.258E-07 0.000175 0.439E-06 0.000001 0.159E-08 58.1921
6239 -14.390249 0.253E-07 0.000175 0.430E-06 0.000001 0.155E-08 59.6840
6639 -14.390249 0.245E-07 0.000175 0.415E-06 0.000001 0.151E-08 60.6968
6880 -14.390249 0.241E-07 0.000175 0.409E-06 0.000001 0.149E-08 61.8150
7212 -14.390249 0.237E-07 0.000176 0.401E-06 0.000001 0.146E-08 62.8797
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.526642 GB ] [ VIRT MEM : 6.069042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.072301 s ] [ CPU TIME: 73773.123158 s ] <<<<< ..
* Number of generators 129110
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.526642 GB ] [ VIRT MEM : 6.069042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.131137 s ] [ CPU TIME: 73774.764513 s ] <<<<< ..
* Number of selectors 129110
* pt2_n_tasks_max 8
* Number of tasks 129455
* Number of fragmented tasks 171
* Number of threads for PT2 28
* Memory (Gb) 0.3203309837728739
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390246 0.267E-05 0.000128 0.378E-04 0.000001 0.196E-06 5.9644
4 -14.390247 0.238E-05 0.000149 0.340E-04 0.000001 0.178E-06 7.1567
9 -14.390248 0.166E-05 0.000176 0.263E-04 0.000001 0.112E-06 8.3702
18 -14.390247 0.971E-06 0.000160 0.154E-04 0.000001 0.653E-07 9.4463
26 -14.390247 0.702E-06 0.000156 0.114E-04 0.000001 0.450E-07 10.7383
38 -14.390248 0.397E-06 0.000166 0.589E-05 0.000001 0.281E-07 12.2006
59 -14.390248 0.321E-06 0.000164 0.483E-05 0.000001 0.224E-07 13.6586
78 -14.390248 0.364E-06 0.000171 0.610E-05 0.000001 0.229E-07 14.8104
95 -14.390248 0.314E-06 0.000178 0.526E-05 0.000001 0.195E-07 15.8369
125 -14.390248 0.295E-06 0.000178 0.503E-05 0.000001 0.178E-07 17.1660
170 -14.390248 0.274E-06 0.000180 0.464E-05 0.000001 0.167E-07 18.4578
213 -14.390249 0.189E-06 0.000187 0.333E-05 0.000001 0.109E-07 19.6696
272 -14.390249 0.159E-06 0.000188 0.279E-05 0.000001 0.924E-08 21.2137
343 -14.390249 0.140E-06 0.000188 0.241E-05 0.000001 0.837E-08 22.2315
371 -14.390249 0.134E-06 0.000188 0.228E-05 0.000001 0.824E-08 23.4933
482 -14.390249 0.118E-06 0.000189 0.199E-05 0.000001 0.731E-08 25.2721
624 -14.390249 0.110E-06 0.000189 0.185E-05 0.000001 0.680E-08 26.4599
693 -14.390249 0.106E-06 0.000190 0.179E-05 0.000001 0.649E-08 27.5621
786 -14.390249 0.963E-07 0.000189 0.163E-05 0.000001 0.590E-08 29.1747
926 -14.390249 0.918E-07 0.000190 0.161E-05 0.000001 0.548E-08 30.5873
1141 -14.390249 0.782E-07 0.000189 0.136E-05 0.000001 0.468E-08 32.8639
1307 -14.390249 0.716E-07 0.000188 0.125E-05 0.000001 0.427E-08 34.4827
1555 -14.390249 0.658E-07 0.000188 0.114E-05 0.000001 0.393E-08 35.5083
1721 -14.390249 0.614E-07 0.000188 0.107E-05 0.000001 0.368E-08 36.8346
1931 -14.390249 0.615E-07 0.000188 0.113E-05 0.000001 0.356E-08 38.3538
2139 -14.390249 0.571E-07 0.000188 0.104E-05 0.000001 0.333E-08 39.4427
2362 -14.390249 0.567E-07 0.000188 0.107E-05 0.000001 0.322E-08 40.4558
2530 -14.390249 0.540E-07 0.000188 0.102E-05 0.000001 0.308E-08 41.4667
2722 -14.390249 0.521E-07 0.000188 0.975E-06 0.000001 0.299E-08 42.4880
2850 -14.390249 0.505E-07 0.000188 0.942E-06 0.000001 0.291E-08 43.7044
3152 -14.390249 0.473E-07 0.000188 0.878E-06 0.000001 0.272E-08 45.3306
3446 -14.390249 0.462E-07 0.000188 0.855E-06 0.000001 0.266E-08 46.7723
3726 -14.390249 0.439E-07 0.000188 0.808E-06 0.000001 0.255E-08 47.8476
3917 -14.390249 0.429E-07 0.000188 0.791E-06 0.000001 0.249E-08 48.8859
4126 -14.390249 0.417E-07 0.000188 0.764E-06 0.000001 0.243E-08 49.9308
4323 -14.390249 0.404E-07 0.000188 0.738E-06 0.000001 0.236E-08 51.2228
4625 -14.390249 0.385E-07 0.000188 0.701E-06 0.000001 0.225E-08 52.9144
4946 -14.390249 0.371E-07 0.000188 0.671E-06 0.000001 0.219E-08 54.0827
5225 -14.390249 0.356E-07 0.000187 0.643E-06 0.000001 0.210E-08 55.1013
5461 -14.390249 0.346E-07 0.000187 0.623E-06 0.000001 0.204E-08 56.1803
5767 -14.390249 0.334E-07 0.000187 0.601E-06 0.000001 0.198E-08 57.2629
6039 -14.390249 0.324E-07 0.000187 0.581E-06 0.000001 0.192E-08 58.2666
6274 -14.390249 0.317E-07 0.000187 0.567E-06 0.000001 0.188E-08 59.3250
6566 -14.390249 0.308E-07 0.000187 0.550E-06 0.000001 0.183E-08 60.3910
6867 -14.390249 0.300E-07 0.000187 0.535E-06 0.000001 0.179E-08 61.4022
7117 -14.390249 0.294E-07 0.000187 0.522E-06 0.000001 0.175E-08 62.4144
7440 -14.390249 0.288E-07 0.000187 0.513E-06 0.000001 0.172E-08 63.6472
7676 -14.390249 0.282E-07 0.000187 0.501E-06 0.000001 0.168E-08 64.7768
8057 -14.390249 0.275E-07 0.000187 0.490E-06 0.000001 0.164E-08 65.9719
8400 -14.390249 0.271E-07 0.000187 0.483E-06 0.000001 0.161E-08 66.9771
8704 -14.390249 0.266E-07 0.000187 0.473E-06 0.000001 0.159E-08 68.0631
8996 -14.390249 0.260E-07 0.000187 0.463E-06 0.000001 0.155E-08 69.0648
9299 -14.390249 0.260E-07 0.000187 0.468E-06 0.000001 0.154E-08 70.1555
9578 -14.390249 0.256E-07 0.000187 0.460E-06 0.000001 0.152E-08 71.1591
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.493786 GB ] [ VIRT MEM : 6.033737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2752.150925 s ] [ CPU TIME: 75769.823432 s ] <<<<< ..
* Number of generators 130379
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.493786 GB ] [ VIRT MEM : 6.033737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2752.216816 s ] [ CPU TIME: 75771.664133 s ] <<<<< ..
* Number of selectors 130379
* pt2_n_tasks_max 8
* Number of tasks 130721
* Number of fragmented tasks 156
* Number of threads for PT2 28
* Memory (Gb) 0.3215661098435521
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390249 0.296E-05 0.000223 0.528E-04 0.000001 0.171E-06 6.6947
8 -14.390248 0.110E-05 0.000194 0.209E-04 0.000001 0.603E-07 7.7733
9 -14.390249 0.114E-05 0.000208 0.213E-04 0.000001 0.614E-07 8.8440
17 -14.390249 0.820E-06 0.000212 0.151E-04 0.000001 0.474E-07 10.6654
27 -14.390250 0.765E-06 0.000221 0.127E-04 0.000001 0.492E-07 11.7618
33 -14.390249 0.631E-06 0.000214 0.102E-04 0.000001 0.417E-07 12.7815
50 -14.390249 0.492E-06 0.000211 0.782E-05 0.000001 0.333E-07 13.8071
68 -14.390249 0.248E-06 0.000201 0.409E-05 0.000001 0.162E-07 14.9275
84 -14.390249 0.256E-06 0.000204 0.437E-05 0.000001 0.158E-07 16.1353
114 -14.390249 0.217E-06 0.000205 0.371E-05 0.000001 0.134E-07 17.2974
143 -14.390249 0.209E-06 0.000207 0.362E-05 0.000001 0.126E-07 18.6549
185 -14.390249 0.185E-06 0.000207 0.320E-05 0.000001 0.112E-07 19.9320
235 -14.390249 0.919E-07 0.000205 0.156E-05 0.000001 0.558E-08 21.2040
306 -14.390249 0.794E-07 0.000204 0.135E-05 0.000001 0.483E-08 22.4434
378 -14.390249 0.688E-07 0.000203 0.117E-05 0.000001 0.417E-08 23.5973
445 -14.390249 0.686E-07 0.000204 0.117E-05 0.000001 0.413E-08 24.6074
523 -14.390249 0.102E-06 0.000207 0.219E-05 0.000001 0.510E-08 25.7295
594 -14.390249 0.942E-07 0.000207 0.200E-05 0.000001 0.474E-08 26.8318
689 -14.390249 0.104E-06 0.000209 0.228E-05 0.000001 0.503E-08 27.9255
705 -14.390249 0.102E-06 0.000208 0.223E-05 0.000001 0.493E-08 29.2439
882 -14.390249 0.886E-07 0.000209 0.193E-05 0.000001 0.431E-08 30.6442
1047 -14.390249 0.766E-07 0.000208 0.165E-05 0.000001 0.378E-08 32.0837
1197 -14.390249 0.689E-07 0.000208 0.147E-05 0.000001 0.345E-08 33.1350
1335 -14.390249 0.650E-07 0.000208 0.138E-05 0.000001 0.327E-08 34.1898
1398 -14.390249 0.626E-07 0.000208 0.132E-05 0.000001 0.316E-08 35.6374
1600 -14.390249 0.627E-07 0.000209 0.134E-05 0.000001 0.313E-08 36.9187
1744 -14.390249 0.585E-07 0.000208 0.124E-05 0.000001 0.294E-08 37.9808
1983 -14.390249 0.528E-07 0.000208 0.111E-05 0.000001 0.269E-08 38.9816
2107 -14.390249 0.503E-07 0.000208 0.105E-05 0.000001 0.258E-08 40.0272
2316 -14.390249 0.469E-07 0.000207 0.974E-06 0.000001 0.243E-08 41.2289
2476 -14.390249 0.447E-07 0.000207 0.921E-06 0.000001 0.232E-08 42.2712
2651 -14.390249 0.433E-07 0.000207 0.892E-06 0.000001 0.225E-08 43.6178
2783 -14.390249 0.416E-07 0.000207 0.855E-06 0.000001 0.217E-08 45.1151
3079 -14.390249 0.410E-07 0.000207 0.851E-06 0.000001 0.211E-08 46.1377
3351 -14.390249 0.384E-07 0.000207 0.792E-06 0.000001 0.199E-08 47.1563
3539 -14.390249 0.368E-07 0.000207 0.756E-06 0.000001 0.192E-08 48.2732
3680 -14.390249 0.357E-07 0.000206 0.732E-06 0.000001 0.186E-08 49.4150
3911 -14.390249 0.343E-07 0.000206 0.702E-06 0.000001 0.179E-08 50.6001
4249 -14.390249 0.329E-07 0.000207 0.668E-06 0.000001 0.173E-08 51.6214
4296 -14.390249 0.326E-07 0.000207 0.662E-06 0.000001 0.172E-08 52.6350
4553 -14.390249 0.313E-07 0.000206 0.632E-06 0.000001 0.166E-08 53.7889
4841 -14.390249 0.299E-07 0.000206 0.601E-06 0.000001 0.159E-08 54.9981
5152 -14.390249 0.292E-07 0.000207 0.588E-06 0.000001 0.155E-08 56.0194
5416 -14.390249 0.281E-07 0.000206 0.564E-06 0.000001 0.150E-08 57.0992
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.536968 GB ] [ VIRT MEM : 6.076828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2810.181407 s ] [ CPU TIME: 77378.851062 s ] <<<<< ..
* Number of generators 128978
* Number of comb teeth 8
.. >>>>> [ RES MEM : 3.536968 GB ] [ VIRT MEM : 6.076828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2810.239832 s ] [ CPU TIME: 77380.481131 s ] <<<<< ..
* Number of selectors 128978
* pt2_n_tasks_max 8
* Number of tasks 129350
* Number of fragmented tasks 108
* Number of threads for PT2 28
* Memory (Gb) 0.3202025371044874
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390246 0.184E-05 0.000165 0.319E-04 0.000001 0.109E-06 6.6567
5 -14.390248 0.210E-05 0.000188 0.326E-04 0.000001 0.144E-06 7.9727
9 -14.390248 0.113E-05 0.000191 0.178E-04 0.000001 0.758E-07 9.2487
15 -14.390248 0.835E-06 0.000197 0.137E-04 0.000001 0.535E-07 10.5670
27 -14.390248 0.435E-06 0.000192 0.718E-05 0.000001 0.284E-07 11.7490
43 -14.390248 0.350E-06 0.000205 0.596E-05 0.000001 0.214E-07 13.0838
54 -14.390248 0.323E-06 0.000204 0.534E-05 0.000001 0.206E-07 14.1924
81 -14.390248 0.265E-06 0.000203 0.458E-05 0.000001 0.157E-07 15.2539
111 -14.390248 0.263E-06 0.000207 0.456E-05 0.000001 0.156E-07 16.4793
133 -14.390249 0.248E-06 0.000209 0.430E-05 0.000001 0.147E-07 17.4938
165 -14.390249 0.225E-06 0.000209 0.391E-05 0.000001 0.133E-07 18.7708
194 -14.390249 0.210E-06 0.000211 0.363E-05 0.000001 0.125E-07 20.0622
232 -14.390249 0.106E-06 0.000212 0.182E-05 0.000001 0.631E-08 21.2500
301 -14.390249 0.972E-07 0.000213 0.172E-05 0.000001 0.567E-08 22.3523
339 -14.390249 0.924E-07 0.000213 0.164E-05 0.000001 0.537E-08 23.7204
421 -14.390249 0.791E-07 0.000213 0.140E-05 0.000001 0.460E-08 25.3911
582 -14.390249 0.820E-07 0.000213 0.165E-05 0.000001 0.432E-08 26.9459
611 -14.390249 0.796E-07 0.000213 0.160E-05 0.000001 0.421E-08 28.1786
787 -14.390249 0.671E-07 0.000213 0.132E-05 0.000001 0.361E-08 29.1916
801 -14.390249 0.670E-07 0.000213 0.132E-05 0.000001 0.359E-08 30.4765
1012 -14.390249 0.558E-07 0.000212 0.109E-05 0.000001 0.303E-08 32.0787
1184 -14.390249 0.504E-07 0.000212 0.973E-06 0.000001 0.275E-08 33.5902
1346 -14.390249 0.466E-07 0.000212 0.890E-06 0.000001 0.257E-08 34.7064
1437 -14.390249 0.495E-07 0.000213 0.985E-06 0.000001 0.264E-08 35.7220
1552 -14.390249 0.488E-07 0.000213 0.984E-06 0.000001 0.257E-08 37.2996
1764 -14.390249 0.447E-07 0.000213 0.891E-06 0.000001 0.237E-08 38.5472
1933 -14.390249 0.424E-07 0.000213 0.836E-06 0.000001 0.228E-08 40.1917
2236 -14.390249 0.384E-07 0.000213 0.750E-06 0.000001 0.208E-08 41.5134
2434 -14.390249 0.367E-07 0.000213 0.711E-06 0.000001 0.200E-08 42.6481
2681 -14.390249 0.360E-07 0.000213 0.710E-06 0.000001 0.194E-08 44.0517
2836 -14.390249 0.344E-07 0.000213 0.677E-06 0.000001 0.185E-08 45.2413
3157 -14.390249 0.337E-07 0.000213 0.673E-06 0.000001 0.179E-08 46.2415
3289 -14.390249 0.331E-07 0.000213 0.658E-06 0.000001 0.176E-08 47.4577
3538 -14.390249 0.323E-07 0.000214 0.636E-06 0.000001 0.173E-08 48.5116
3766 -14.390249 0.310E-07 0.000214 0.609E-06 0.000001 0.168E-08 49.5123
3963 -14.390249 0.301E-07 0.000213 0.587E-06 0.000001 0.163E-08 50.5124
3965 -14.390249 0.301E-07 0.000213 0.587E-06 0.000001 0.163E-08 51.6141
4404 -14.390249 0.288E-07 0.000214 0.567E-06 0.000001 0.155E-08 52.8445
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.561562 GB ] [ VIRT MEM : 6.101517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2864.116197 s ] [ CPU TIME: 78873.543986 s ] <<<<< ..
* Number of generators 128141
* Number of comb teeth 7
.. >>>>> [ RES MEM : 3.561562 GB ] [ VIRT MEM : 6.101517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2864.175209 s ] [ CPU TIME: 78875.190328 s ] <<<<< ..
* Number of selectors 128141
* pt2_n_tasks_max 8
* Number of tasks 128464
* Number of fragmented tasks 131
* Number of threads for PT2 28
* Memory (Gb) 0.3193878496810794
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.390246 0.359E-05 0.000169 0.586E-04 0.000001 0.233E-06 6.9911
9 -14.390248 0.152E-05 0.000206 0.292E-04 0.000001 0.852E-07 8.7599
18 -14.390249 0.845E-06 0.000217 0.156E-04 0.000001 0.484E-07 10.2953
32 -14.390248 0.606E-06 0.000200 0.100E-04 0.000001 0.379E-07 11.3243
43 -14.390248 0.585E-06 0.000209 0.983E-05 0.000001 0.361E-07 12.4700
66 -14.390249 0.380E-06 0.000215 0.635E-05 0.000001 0.236E-07 14.1851
126 -14.390249 0.269E-06 0.000214 0.444E-05 0.000001 0.168E-07 16.1374
180 -14.390249 0.155E-06 0.000220 0.266E-05 0.000001 0.926E-08 17.2795
181 -14.390249 0.154E-06 0.000220 0.265E-05 0.000001 0.921E-08 18.9537
247 -14.390249 0.143E-06 0.000220 0.247E-05 0.000001 0.844E-08 19.9583
336 -14.390249 0.127E-06 0.000220 0.215E-05 0.000001 0.768E-08 23.2214
461 -14.390249 0.108E-06 0.000220 0.181E-05 0.000001 0.658E-08 24.4298
651 -14.390249 0.910E-07 0.000220 0.152E-05 0.000001 0.562E-08 25.6409
699 -14.390249 0.863E-07 0.000220 0.144E-05 0.000001 0.533E-08 26.6579
731 -14.390249 0.839E-07 0.000220 0.140E-05 0.000001 0.518E-08 27.9294
909 -14.390249 0.768E-07 0.000221 0.128E-05 0.000001 0.476E-08 29.0608
1037 -14.390249 0.748E-07 0.000221 0.130E-05 0.000001 0.451E-08 30.8914
1206 -14.390249 0.695E-07 0.000220 0.122E-05 0.000001 0.416E-08 31.8997
1387 -14.390249 0.635E-07 0.000220 0.111E-05 0.000001 0.380E-08 33.2121
1532 -14.390249 0.600E-07 0.000219 0.104E-05 0.000001 0.361E-08 34.3280
1624 -14.390249 0.578E-07 0.000219 0.100E-05 0.000001 0.347E-08 35.7089
1851 -14.390249 0.533E-07 0.000219 0.920E-06 0.000001 0.322E-08 36.8660
1988 -14.390249 0.511E-07 0.000219 0.882E-06 0.000001 0.309E-08 38.0556
2156 -14.390249 0.489E-07 0.000219 0.845E-06 0.000001 0.295E-08 39.0994
2347 -14.390249 0.474E-07 0.000219 0.816E-06 0.000001 0.286E-08 40.1086
2496 -14.390249 0.455E-07 0.000219 0.787E-06 0.000001 0.274E-08 41.1645
2735 -14.390249 0.434E-07 0.000219 0.748E-06 0.000001 0.263E-08 42.2309
2950 -14.390249 0.416E-07 0.000219 0.716E-06 0.000001 0.252E-08 43.2353
3121 -14.390249 0.403E-07 0.000219 0.691E-06 0.000001 0.244E-08 44.7632
3388 -14.390249 0.390E-07 0.000219 0.676E-06 0.000001 0.235E-08 45.7722
3605 -14.390249 0.378E-07 0.000219 0.653E-06 0.000001 0.228E-08 46.7974
3684 -14.390249 0.376E-07 0.000219 0.647E-06 0.000001 0.227E-08 48.0611
4017 -14.390249 0.356E-07 0.000219 0.613E-06 0.000001 0.216E-08 49.1005
4194 -14.390249 0.349E-07 0.000219 0.599E-06 0.000001 0.212E-08 50.4293
4526 -14.390249 0.337E-07 0.000219 0.577E-06 0.000001 0.205E-08 51.4429
4766 -14.390249 0.329E-07 0.000219 0.562E-06 0.000001 0.200E-08 52.7929
5001 -14.390249 0.322E-07 0.000219 0.549E-06 0.000001 0.196E-08 54.7099
5518 -14.390249 0.307E-07 0.000219 0.524E-06 0.000001 0.187E-08 55.7760
5754 -14.390249 0.299E-07 0.000219 0.511E-06 0.000001 0.182E-08 56.7761
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.956128626610613E-007 7.459040460660001E-013 -3.647117982513120E-013
5.167585360077871E-013 -2.078957836730321E-007 2.802328238879068E-009
4.987427261886968E-009 -1.728205932702064E-006 8.844807492194014E-010
4.785033707112756E-009
7.459040460660001E-013 1.572623758001984E-006 -1.454525346834606E-008
-4.116788649375459E-009 -5.231312203551857E-009 -1.030532118843420E-011
1.583961301438579E-011 4.405495998579674E-010 6.920481057853788E-012
1.241631149522926E-010
-3.647117982513120E-013 -1.454525346834606E-008 1.667491485379997E-006
3.496117662850325E-009 -5.611263691558472E-009 -2.276087910428115E-011
-3.891370989812108E-011 -6.909870242968778E-010 -6.570403195395458E-011
-4.627256576369218E-011
5.167585360077871E-013 -4.116788649375459E-009 3.496117662850325E-009
1.990399412235811E-006 1.756643197140676E-009 -6.277931353609335E-012
2.663878547219015E-011 -4.341497889541937E-009 -6.990323421899687E-012
9.926855239982243E-011
-2.078957836730321E-007 -5.231312203551857E-009 -5.611263691558472E-009
1.756643197140676E-009 5.397389054636981E-007 -3.220834633394244E-009
-8.324366323844568E-009 2.782157620428611E-010 1.840316269431435E-009
-2.772185044471067E-009
2.802328238879068E-009 -1.030532118843420E-011 -2.276087910428115E-011
-6.277931353609335E-012 -3.220834633394244E-009 9.149531115883177E-007
-3.268041494687194E-009 1.071877679904217E-008 2.209946390897376E-009
-3.651574964570767E-009
4.987427261886968E-009 1.583961301438579E-011 -3.891370989812108E-011
2.663878547219015E-011 -8.324366323844568E-009 -3.268041494687194E-009
9.791082394604789E-007 1.444315765646961E-009 -2.755321172765975E-009
-2.634395833522851E-009
-1.728205932702064E-006 4.405495998579674E-010 -6.909870242968778E-010
-4.341497889541937E-009 2.782157620428611E-010 1.071877679904217E-008
1.444315765646961E-009 1.077946565833435E-006 1.538354493264876E-009
-3.300300589514756E-009
8.844807492194014E-010 6.920481057853788E-012 -6.570403195395458E-011
-6.990323421899687E-012 1.840316269431435E-009 2.209946390897376E-009
-2.755321172765975E-009 1.538354493264876E-009 1.121879562931002E-006
9.499982720404124E-010
4.785033707112756E-009 1.241631149522926E-010 -4.627256576369218E-011
9.926855239982243E-011 -2.772185044471067E-009 -3.651574964570767E-009
-2.634395833522851E-009 -3.300300589514756E-009 9.499982720404124E-010
1.149675863160522E-006
-------
.. >>>>> [ RES MEM : 3.520882 GB ] [ VIRT MEM : 6.058899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2921.740100 s ] [ CPU TIME: 80471.554178 s ] <<<<< ..
* Number of generators 245414
* Number of comb teeth 19
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.626879 3.857761 2.070355
1.871026 5.987402 5.022600 2.595181 2.995394
4.408556
.. >>>>> [ RES MEM : 3.520882 GB ] [ VIRT MEM : 6.058899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2921.818758 s ] [ CPU TIME: 80473.717309 s ] <<<<< ..
* Number of selectors 245414
* pt2_n_tasks_max 8
Using 1/c_max^2 weight in selection
# Total weight 1.000000 3.626879 3.857761 2.070355
1.871026 5.987402 5.022600 2.595181 2.995394
4.408556
Summary at N_det = 258805
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.65166481 -14.45772235 -14.45772120 -14.45771754 -14.40256541 -14.39023659 -14.39023594 -14.39023460 -14.39023412 -14.39023378
# Excit. (au) 0.00000000 0.19394246 0.19394360 0.19394727 0.24909940 0.26142822 0.26142887 0.26143021 0.26143069 0.26143102
# Excit. (eV) 0.00000000 5.27744509 5.27747631 5.27757607 6.77834258 7.11382686 7.11384467 7.11388100 7.11389413 7.11390328
# PT2 -0.00000970 0.00000002 -0.00002081 0.00000004 -0.00002201 0.00000004 -0.00002613 0.00000005 -0.00000717 0.00000001 -0.00001206 0.00000002 -0.00001286 0.00000003 -0.00001418 0.00000003 -0.00001471 0.00000003 -0.00001510 0.00000003
# rPT2 -0.00000970 0.00000002 -0.00002081 0.00000004 -0.00002201 0.00000004 -0.00002613 0.00000005 -0.00000717 0.00000001 -0.00001206 0.00000002 -0.00001286 0.00000003 -0.00001418 0.00000003 -0.00001471 0.00000003 -0.00001510 0.00000003
#
# E+PT2 -14.65167450 0.00000002 -14.45774316 0.00000004 -14.45774322 0.00000004 -14.45774367 0.00000005 -14.40257258 0.00000001 -14.39024866 0.00000002 -14.39024880 0.00000003 -14.39024878 0.00000003 -14.39024883 0.00000003 -14.39024889 0.00000003
# E+rPT2 -14.65167450 0.00000002 -14.45774316 0.00000004 -14.45774322 0.00000004 -14.45774367 0.00000005 -14.40257258 0.00000001 -14.39024866 0.00000002 -14.39024880 0.00000003 -14.39024878 0.00000003 -14.39024883 0.00000003 -14.39024889 0.00000003
# Excit. (au) 0.00000000 0.00000003 0.19393134 0.00000005 0.19393129 0.00000005 0.19393083 0.00000005 0.24910192 0.00000002 0.26142585 0.00000003 0.26142570 0.00000003 0.26142572 0.00000003 0.26142568 0.00000003 0.26142562 0.00000004
# Excit. (eV) 0.00000000 0.00000074 5.27714272 0.00000123 5.27714118 0.00000129 5.27712875 0.00000149 6.77841117 0.00000065 7.11376242 0.00000083 7.11375854 0.00000087 7.11375906 0.00000092 7.11375775 0.00000093 7.11375618 0.00000096
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 258805
N_states = 10
N_sop = 56108
* State 1
< S^2 > = 2.958553054343256E-012
E = -14.6516648077161
Variance = 1.488917846222159E-004 +/- 3.616872792349210E-007
PT norm = 8.340340896276730E-004 +/- 6.350460186851859E-007
PT2 = -9.695437899188691E-006 +/- 1.913456805497377E-008
rPT2 = -9.695431154922070E-006 +/- 1.913455474473137E-008
E+PT2 = -14.6516745031540 +/- 1.913456805497377E-008
E+rPT2 = -14.6516745031473 +/- 1.913455474473137E-008
* State 2
< S^2 > = -6.540270515549802E-014
E = -14.4577223521016
Variance = 3.046270801347929E-004 +/- 7.576171807663707E-007
PT norm = 1.254042964974480E-003 +/- 8.953444561977111E-007
PT2 = -2.080712585355855E-005 +/- 4.080294448122744E-008
rPT2 = -2.080709313182956E-005 +/- 4.080288031364846E-008
E+PT2 = -14.4577431592274 +/- 4.080294448122744E-008
E+rPT2 = -14.4577431591947 +/- 4.080288031364846E-008
* State 3
< S^2 > = 1.218028043373467E-014
E = -14.4577212045346
Variance = 3.214060958892623E-004 +/- 8.161864689647614E-007
PT norm = 1.291313860136256E-003 +/- 9.237121655251636E-007
PT2 = -2.201116549271263E-005 +/- 4.354971922765385E-008
rPT2 = -2.201112878934279E-005 +/- 4.354964660898894E-008
E+PT2 = -14.4577432157001 +/- 4.354971922765385E-008
E+rPT2 = -14.4577432156634 +/- 4.354964660898894E-008
* State 4
< S^2 > = -2.159514435580168E-014
E = -14.4577175385627
Variance = 3.802544861921636E-004 +/- 9.631507889895699E-007
PT norm = 1.410815158777298E-003 +/- 1.002876154246465E-006
PT2 = -2.613420285587774E-005 +/- 5.141052839827767E-008
rPT2 = -2.613415083847928E-005 +/- 5.141042607099584E-008
E+PT2 = -14.4577436727655 +/- 5.141052839827767E-008
E+rPT2 = -14.4577436727135 +/- 5.141042607099584E-008
* State 5
< S^2 > = 1.103385680790121E-010
E = -14.4025654077309
Variance = 1.049175352869060E-004 +/- 2.543629433661842E-007
PT norm = 7.346692490255041E-004 +/- 5.566581244204686E-007
PT2 = -7.174699083411103E-006 +/- 1.423509619066069E-008
rPT2 = -7.174695210948962E-006 +/- 1.423508850742960E-008
E+PT2 = -14.4025725824299 +/- 1.423509619066069E-008
E+rPT2 = -14.4025725824261 +/- 1.423508850742960E-008
* State 6
< S^2 > = 4.131652396566006E-011
E = -14.3902365925290
Variance = 1.755032513473492E-004 +/- 3.993739925459215E-007
PT norm = 9.565318142060502E-004 +/- 7.621611353316805E-007
PT2 = -1.206333747390554E-005 +/- 2.361800319803883E-008
rPT2 = -1.206332643652748E-005 +/- 2.361798158869309E-008
E+PT2 = -14.3902486558665 +/- 2.361800319803883E-008
E+rPT2 = -14.3902486558554 +/- 2.361798158869309E-008
* State 7
< S^2 > = 6.712237802752561E-012
E = -14.3902359380088
Variance = 1.868334159274540E-004 +/- 4.572255785834482E-007
PT norm = 9.894989840623784E-004 +/- 7.655281797045479E-007
PT2 = -1.286063442364125E-005 +/- 2.549708590321499E-008
rPT2 = -1.286062183170045E-005 +/- 2.549706093883255E-008
E+PT2 = -14.3902487986432 +/- 2.549708590321499E-008
E+rPT2 = -14.3902487986306 +/- 2.549706093883255E-008
* State 8
< S^2 > = 1.458878382763594E-011
E = -14.3902346026855
Variance = 2.061636431588410E-004 +/- 5.556965773973640E-007
PT norm = 1.038242055511832E-003 +/- 7.129079900566400E-007
PT2 = -1.417665224204161E-005 +/- 2.772273636705830E-008
rPT2 = -1.417663696038448E-005 +/- 2.772270648346205E-008
E+PT2 = -14.3902487793378 +/- 2.772273636705830E-008
E+rPT2 = -14.3902487793225 +/- 2.772270648346205E-008
* State 9
< S^2 > = -3.851420306195770E-012
E = -14.3902341202065
Variance = 2.133593019316144E-004 +/- 5.517288120801004E-007
PT norm = 1.059188162193575E-003 +/- 7.144414250921103E-007
PT2 = -1.470721395558610E-005 +/- 2.809724567069835E-008
rPT2 = -1.470719745588184E-005 +/- 2.809721414900801E-008
E+PT2 = -14.3902488274204 +/- 2.809724567069835E-008
E+rPT2 = -14.3902488274039 +/- 2.809721414900801E-008
* State 10
< S^2 > = 1.162627575372868E-011
E = -14.3902337841852
Variance = 2.188487796188421E-004 +/- 5.085284354649476E-007
PT norm = 1.072229389244914E-003 +/- 8.455791951312415E-007
PT2 = -1.510108302455692E-005 +/- 2.978003460714864E-008
rPT2 = -1.510106566322622E-005 +/- 2.978000036980102E-008
E+PT2 = -14.3902488852682 +/- 2.978003460714864E-008
E+rPT2 = -14.3902488852508 +/- 2.978000036980102E-008
-----
Variational Energy difference (au | eV)
Delta E = 0.193942455614540 5.27744508531651
Delta E = 0.193943603181483 5.27747631221576
Delta E = 0.193947269153469 5.27757606843356
Delta E = 0.249099399985269 6.77834257611099
Delta E = 0.261428215187136 7.11382685668638
Delta E = 0.261428869707320 7.11384466709471
Delta E = 0.261430205030589 7.11388100310583
Delta E = 0.261430687509669 7.11389413203546
Delta E = 0.261431023530960 7.11390327564408
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.193931343926586 5.27714272076824
Delta E = 0.193931287453889 5.27714118406730
Delta E = 0.193930830388513 5.27712874668005
Delta E = 0.249101920724085 6.77841116893475
Delta E = 0.261425847287562 7.11376242283186
Delta E = 0.261425704510796 7.11375853767665
Delta E = 0.261425723816246 7.11375906300492
Delta E = 0.261425675733614 7.11375775460932
Delta E = 0.261425617885835 7.11375618049049
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193931343952563 5.27714272147511
Delta E = 0.193931287483848 5.27714118488252
Delta E = 0.193930830433785 5.27712874791198
Delta E = 0.249101920721213 6.77841116885659
Delta E = 0.261425847291854 7.11376242294866
Delta E = 0.261425704516643 7.11375853783576
Delta E = 0.261425723824783 7.11375906323722
Delta E = 0.261425675743368 7.11375775487477
Delta E = 0.261425617896452 7.11375618077938
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.6591997058256
Vee = 4.39711738345713
Vecp = 0.000000000000000E+000
T = 14.6104175146524
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.0594175675725
Vee = 4.18404386989402
Vecp = 0.000000000000000E+000
T = 14.4176513455769
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.0594294864676
Vee = 4.18404838607309
Vecp = 0.000000000000000E+000
T = 14.4176598958599
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -33.0593858467434
Vee = 4.18404609669862
Vecp = 0.000000000000000E+000
T = 14.4176222114821
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.4988516347913
Vee = 3.72896975822550
Vecp = 0.000000000000000E+000
T = 14.3673164688350
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389886850845
Vee = 4.08716607106250
Vecp = 0.000000000000000E+000
T = 14.3615860214930
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389874675199
Vee = 4.08716920565793
Vecp = 0.000000000000000E+000
T = 14.3615823238532
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389846799101
Vee = 4.08716863563041
Vecp = 0.000000000000000E+000
T = 14.3615814415942
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389741593878
Vee = 4.08717150654057
Vecp = 0.000000000000000E+000
T = 14.3615685326408
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.8389749269289
Vee = 4.08717259569639
Vecp = 0.000000000000000E+000
T = 14.3615685470473
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0000 -14.65167354
-0.0001 -14.65167411
-0.0005 -14.65167421
-0.0009 -14.65167493
-0.0023 -14.65166484
-0.0043 -14.65167016
-0.0073 -14.65166667
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.45774094 0.19393260 5.27717693
-0.0002 -14.45774173 0.19393237 5.27717071
-0.0005 -14.45774251 0.19393169 5.27715223
-0.0011 -14.45774418 0.19393075 5.27712647
-0.0025 -14.45774181 0.19392303 5.27691639
-0.0046 -14.45773494 0.19393522 5.27724818
-0.0084 -14.45770781 0.19395886 5.27789154
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.45774082 0.19393273 5.27718032
-0.0002 -14.45774162 0.19393249 5.27717379
-0.0005 -14.45774311 0.19393110 5.27713612
-0.0012 -14.45774376 0.19393117 5.27713787
-0.0026 -14.45774292 0.19392192 5.27688634
-0.0050 -14.45773075 0.19393940 5.27736202
-0.0088 -14.45770574 0.19396093 5.27794770
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.45774085 0.19393269 5.27717944
-0.0002 -14.45774187 0.19393224 5.27716699
-0.0006 -14.45774301 0.19393119 5.27713862
-0.0013 -14.45774522 0.19392970 5.27709811
-0.0028 -14.45774154 0.19392330 5.27692395
-0.0050 -14.45773716 0.19393299 5.27718761
-0.0096 -14.45770975 0.19395691 5.27783853
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.40257192 0.24910163 6.77840318
-0.0001 -14.40257228 0.24910183 6.77840862
-0.0003 -14.40257320 0.24910100 6.77838623
-0.0007 -14.40257491 0.24910001 6.77835925
-0.0014 -14.40257606 0.24908878 6.77805349
-0.0034 -14.40256433 0.24910583 6.77851752
-0.0061 -14.40258672 0.24907995 6.77781326
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.39024769 0.26142586 7.11376267
-0.0002 -14.39024826 0.26142585 7.11376239
-0.0007 -14.39024841 0.26142580 7.11376112
-0.0014 -14.39024842 0.26142650 7.11378023
-0.0030 -14.39025353 0.26141131 7.11336681
-0.0053 -14.39026112 0.26140904 7.11330514
-0.0075 -14.39028829 0.26137838 7.11247080
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.39024776 0.26142579 7.11376077
-0.0002 -14.39024857 0.26142553 7.11375382
-0.0008 -14.39024738 0.26142683 7.11378904
-0.0015 -14.39025058 0.26142435 7.11372155
-0.0034 -14.39025269 0.26141215 7.11338961
-0.0059 -14.39026417 0.26140599 7.11322202
-0.0079 -14.39028757 0.26137910 7.11249035
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.39024762 0.26142592 7.11376451
-0.0002 -14.39024844 0.26142566 7.11375738
-0.0086 -14.39024614 0.26142807 7.11382294
-0.0011 -14.38714300 0.26453193 7.19828327
-0.0023 -14.38543956 0.26622528 7.24436161
-0.0042 -14.38477296 0.26689719 7.26264542
-0.0073 -14.38503258 0.26663409 7.25548591
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.39024765 0.26142589 7.11376371
-0.0020 -14.39024755 0.26142655 7.11378163
-0.0004 -14.38616812 0.26550609 7.22479140
-0.0012 -14.38522903 0.26644589 7.25036488
-0.0024 -14.38597578 0.26568906 7.22977031
-0.0042 -14.38588224 0.26578792 7.23246042
-0.0072 -14.38503386 0.26663281 7.25545115
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.39024769 0.26142586 7.11376272
-0.0061 -14.39024744 0.26142666 7.11378461
-0.0004 -14.38590148 0.26577273 7.23204711
-0.0012 -14.38373832 0.26793660 7.29092921
-0.0025 -14.38270069 0.26896415 7.31889013
-0.0045 -14.38274127 0.26892889 7.31793070
-0.0073 -14.38331803 0.26834864 7.30214136
=========== =================== =================== ===================
Wall time: 0:48:44
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