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timer.dat
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Host: DatNguyenPC
Timers On : Tue Jun 4 14:44:11 2024
Timers Off: Tue Jun 4 14:57:49 2024
Wall Time: 818.17 seconds
Time (seconds)
Module User System Wall Calls
DFH: sparsity prep : 0.000u 0.000s 0.484w 139 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 0.932w 485 calls
DFH: initialize() : 0.000u 0.000s 20.385w 139 calls
DFH: AO Construction : 0.000u 0.000s 5.948w 139 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 2.863w 139 calls
HF: Form core H : 0.000u 0.000s 1.185w 139 calls
HF: Form S/X : 0.000u 0.000s 0.073w 139 calls
HF: Guess : 0.000u 0.000s 4.270w 139 calls
SAD Guess : 0.000u 0.000s 4.169w 123 calls
HF: Form G : 0.000u 0.000s 7.026w 1135 calls
JK: D : 0.000u 0.000s 0.012w 1135 calls
JK: USO2AO : 0.000u 0.000s 0.002w 1135 calls
JK: JK : 0.000u 0.000s 6.975w 1135 calls
DFH: compute_JK() : 0.000u 0.000s 6.970w 1135 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.001w 1135 calls
DFH: compute_J : 0.000u 0.000s 0.842w 1135 calls
DFH: compute_K : 0.000u 0.000s 4.429w 1135 calls
JK: AO2USO : 0.000u 0.000s 0.000w 1135 calls
HF: Form F : 0.000u 0.000s 0.012w 1135 calls
HF: Form D : 0.000u 0.000s 0.008w 1135 calls
HF: DIIS : 0.000u 0.000s 3.288w 1012 calls
HF: Form C : 0.000u 0.000s 0.535w 1012 calls
Grad: V T Perturb : 0.000u 0.000s 0.228w 17 calls
Grad: S : 0.000u 0.000s 0.015w 17 calls
Grad: JK : 0.000u 0.000s 29.474w 17 calls
JKGrad: Amn : 0.000u 0.000s 5.111w 17 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 17 calls
JKGrad: AB : 0.000u 0.000s 8.526w 17 calls
JKGrad: UV : 0.000u 0.000s 2.195w 17 calls
JKGrad: ABx : 0.000u 0.000s 1.278w 17 calls
JKGrad: Amnx : 0.000u 0.000s 12.263w 17 calls
Grad: XC : 0.000u 0.000s 0.000w 17 calls
--------------------------------------------------------------------------------------
DFH: sparsity prep : 0.000u 0.000s 0.484w 139 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.292w 139 calls
DFH: initialize() : 0.000u 0.000s 20.385w 139 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.364w 278 calls
| DFH: AO Construction : 0.000u 0.000s 5.948w 139 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 2.863w 139 calls
HF: Form core H : 0.000u 0.000s 1.185w 139 calls
HF: Form S/X : 0.000u 0.000s 0.073w 139 calls
HF: Guess : 0.000u 0.000s 4.270w 139 calls
| SAD Guess : 0.000u 0.000s 4.169w 123 calls
HF: Form G : 0.000u 0.000s 7.026w 1135 calls
| JK: D : 0.000u 0.000s 0.012w 1135 calls
| JK: USO2AO : 0.000u 0.000s 0.002w 1135 calls
| JK: JK : 0.000u 0.000s 6.975w 1135 calls
| | DFH: compute_JK() : 0.000u 0.000s 6.970w 1135 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.001w 1135 calls
| | | DFH: compute_J : 0.000u 0.000s 0.842w 1135 calls
| | | DFH: compute_K : 0.000u 0.000s 4.429w 1135 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 1135 calls
HF: Form F : 0.000u 0.000s 0.012w 1135 calls
HF: Form D : 0.000u 0.000s 0.008w 1135 calls
HF: DIIS : 0.000u 0.000s 3.288w 1012 calls
HF: Form C : 0.000u 0.000s 0.535w 1012 calls
Grad: V T Perturb : 0.000u 0.000s 0.228w 17 calls
Grad: S : 0.000u 0.000s 0.015w 17 calls
Grad: JK : 0.000u 0.000s 29.474w 17 calls
| JKGrad: Amn : 0.000u 0.000s 5.111w 17 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.129w 17 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 17 calls
| JKGrad: AB : 0.000u 0.000s 8.526w 17 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.008w 17 calls
| JKGrad: UV : 0.000u 0.000s 2.195w 17 calls
| JKGrad: ABx : 0.000u 0.000s 1.278w 17 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.009w 17 calls
| JKGrad: Amnx : 0.000u 0.000s 12.263w 17 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.130w 17 calls
Grad: XC : 0.000u 0.000s 0.000w 17 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 15:03:27 2024
Timers Off: Tue Jun 4 15:04:02 2024
Wall Time: 35.66 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 0.192w 1 calls
build grid : 0.000u 0.000s 0.154w 1 calls
post-process grid : 0.000u 0.000s 0.038w 1 calls
DFH: sparsity prep : 0.000u 0.000s 0.006w 1 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 0.007w 3 calls
DFH: initialize() : 0.000u 0.000s 0.082w 1 calls
DFH: AO Construction : 0.000u 0.000s 0.023w 1 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 0.012w 1 calls
HF: Form core H : 0.000u 0.000s 0.003w 1 calls
HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
HF: Guess : 0.000u 0.000s 0.038w 1 calls
SAD Guess : 0.000u 0.000s 0.038w 1 calls
HF: Form G : 0.000u 0.000s 3.559w 8 calls
RV: Form V : 0.000u 0.000s 3.534w 8 calls
Properties : 0.000u 0.000s 0.322w 13248 calls
Functional : 0.000u 0.000s 2.087w 13248 calls
V_xc : 0.000u 0.000s 1.109w 13248 calls
JK: D : 0.000u 0.000s 0.000w 8 calls
JK: USO2AO : 0.000u 0.000s 0.000w 8 calls
JK: JK : 0.000u 0.000s 0.024w 8 calls
DFH: compute_JK() : 0.000u 0.000s 0.024w 8 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.000w 8 calls
DFH: compute_J : 0.000u 0.000s 0.006w 8 calls
DFH: compute_K : 0.000u 0.000s 0.013w 8 calls
JK: AO2USO : 0.000u 0.000s 0.000w 8 calls
HF: Form F : 0.000u 0.000s 0.000w 8 calls
HF: Form D : 0.000u 0.000s 0.000w 8 calls
HF: DIIS : 0.000u 0.000s 0.207w 7 calls
HF: Form C : 0.000u 0.000s 0.005w 7 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 0.192w 1 calls
| build grid : 0.000u 0.000s 0.154w 1 calls
| post-process grid : 0.000u 0.000s 0.038w 1 calls
DFH: sparsity prep : 0.000u 0.000s 0.006w 1 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.004w 1 calls
DFH: initialize() : 0.000u 0.000s 0.082w 1 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.003w 2 calls
| DFH: AO Construction : 0.000u 0.000s 0.023w 1 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 0.012w 1 calls
HF: Form core H : 0.000u 0.000s 0.003w 1 calls
HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
HF: Guess : 0.000u 0.000s 0.038w 1 calls
| SAD Guess : 0.000u 0.000s 0.038w 1 calls
HF: Form G : 0.000u 0.000s 3.559w 8 calls
| RV: Form V : 0.000u 0.000s 3.534w 8 calls
| | Properties : 0.000u 0.000s 0.322w 13248 calls
| | Functional : 0.000u 0.000s 2.087w 13248 calls
| | V_xc : 0.000u 0.000s 1.109w 13248 calls
| JK: D : 0.000u 0.000s 0.000w 8 calls
| JK: USO2AO : 0.000u 0.000s 0.000w 8 calls
| JK: JK : 0.000u 0.000s 0.024w 8 calls
| | DFH: compute_JK() : 0.000u 0.000s 0.024w 8 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 8 calls
| | | DFH: compute_J : 0.000u 0.000s 0.006w 8 calls
| | | DFH: compute_K : 0.000u 0.000s 0.013w 8 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 8 calls
HF: Form F : 0.000u 0.000s 0.000w 8 calls
HF: Form D : 0.000u 0.000s 0.000w 8 calls
HF: DIIS : 0.000u 0.000s 0.207w 7 calls
HF: Form C : 0.000u 0.000s 0.005w 7 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 15:04:49 2024
Timers Off: Tue Jun 4 15:24:25 2024
Wall Time: 1176.81 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 14.910w 67 calls
build grid : 0.000u 0.000s 7.817w 67 calls
post-process grid : 0.000u 0.000s 7.076w 67 calls
DFH: sparsity prep : 0.000u 0.000s 1.408w 67 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 4.463w 1396 calls
DFH: initialize() : 0.000u 0.000s 20.905w 67 calls
DFH: AO Construction : 0.000u 0.000s 2.983w 67 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 8.450w 67 calls
HF: Form core H : 0.000u 0.000s 0.991w 67 calls
HF: Form S/X : 0.000u 0.000s 0.210w 67 calls
HF: Guess : 0.000u 0.000s 1.337w 67 calls
SAD Guess : 0.000u 0.000s 1.314w 13 calls
HF: Form G : 0.000u 0.000s 159.451w 711 calls
RV: Form V : 0.000u 0.000s 135.185w 711 calls
Properties : 480.174p 1959990 calls
Functional : 373.612p 1959990 calls
V_xc : 483.908p 1794452 calls
JK: D : 0.000u 0.000s 0.029w 711 calls
JK: USO2AO : 0.000u 0.000s 0.004w 711 calls
JK: JK : 0.000u 0.000s 24.104w 711 calls
DFH: compute_JK() : 0.000u 0.000s 24.078w 711 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.001w 711 calls
DFH: compute_J : 0.000u 0.000s 4.914w 711 calls
DFH: compute_K : 0.000u 0.000s 12.101w 711 calls
JK: AO2USO : 0.000u 0.000s 0.001w 711 calls
HF: Form F : 0.000u 0.000s 0.035w 711 calls
HF: Form D : 0.000u 0.000s 0.022w 711 calls
HF: DIIS : 0.000u 0.000s 3.350w 698 calls
HF: Form C : 0.000u 0.000s 1.790w 698 calls
Grad: V T Perturb : 0.000u 0.000s 0.482w 66 calls
Grad: S : 0.000u 0.000s 0.160w 66 calls
Grad: JK : 0.000u 0.000s 206.562w 66 calls
JKGrad: Amn : 0.000u 0.000s 6.769w 66 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 66 calls
JKGrad: AB : 0.000u 0.000s 7.538w 66 calls
JKGrad: UV : 0.000u 0.000s 180.604w 66 calls
JKGrad: ABx : 0.000u 0.000s 0.684w 66 calls
JKGrad: Amnx : 0.000u 0.000s 10.627w 66 calls
Grad: XC : 0.000u 0.000s 53.052w 66 calls
V_xc gradient : 145.210p 165538 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 14.910w 67 calls
| build grid : 0.000u 0.000s 7.817w 67 calls
| post-process grid : 0.000u 0.000s 7.076w 67 calls
DFH: sparsity prep : 0.000u 0.000s 1.408w 67 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.967w 67 calls
DFH: initialize() : 0.000u 0.000s 20.905w 67 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.173w 603 calls
| DFH: AO Construction : 0.000u 0.000s 2.983w 67 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 8.450w 67 calls
HF: Form core H : 0.000u 0.000s 0.991w 67 calls
HF: Form S/X : 0.000u 0.000s 0.210w 67 calls
HF: Guess : 0.000u 0.000s 1.337w 67 calls
| SAD Guess : 0.000u 0.000s 1.314w 13 calls
HF: Form G : 0.000u 0.000s 159.451w 711 calls
| RV: Form V : 0.000u 0.000s 135.185w 711 calls
| | Properties : 251.066p 1794452 calls
| | Functional : 340.199p 1794452 calls
| | V_xc : 483.908p 1794452 calls
| JK: D : 0.000u 0.000s 0.029w 711 calls
| JK: USO2AO : 0.000u 0.000s 0.004w 711 calls
| JK: JK : 0.000u 0.000s 24.104w 711 calls
| | DFH: compute_JK() : 0.000u 0.000s 24.078w 711 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.001w 711 calls
| | | DFH: compute_J : 0.000u 0.000s 4.914w 711 calls
| | | DFH: compute_K : 0.000u 0.000s 12.101w 711 calls
| JK: AO2USO : 0.000u 0.000s 0.001w 711 calls
HF: Form F : 0.000u 0.000s 0.035w 711 calls
HF: Form D : 0.000u 0.000s 0.022w 711 calls
HF: DIIS : 0.000u 0.000s 3.350w 698 calls
HF: Form C : 0.000u 0.000s 1.790w 698 calls
Grad: V T Perturb : 0.000u 0.000s 0.482w 66 calls
Grad: S : 0.000u 0.000s 0.160w 66 calls
Grad: JK : 0.000u 0.000s 206.562w 66 calls
| JKGrad: Amn : 0.000u 0.000s 6.769w 66 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.142w 66 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 66 calls
| JKGrad: AB : 0.000u 0.000s 7.538w 66 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.059w 528 calls
| JKGrad: UV : 0.000u 0.000s 180.604w 66 calls
| JKGrad: ABx : 0.000u 0.000s 0.684w 66 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.010w 66 calls
| JKGrad: Amnx : 0.000u 0.000s 10.627w 66 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.112w 66 calls
Grad: XC : 0.000u 0.000s 53.052w 66 calls
| Properties : 229.108p 165538 calls
| Functional : 33.413p 165538 calls
| V_xc gradient : 145.210p 165538 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 15:38:02 2024
Timers Off: Tue Jun 4 15:48:17 2024
Wall Time: 615.50 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 14.856w 66 calls
build grid : 0.000u 0.000s 7.934w 66 calls
post-process grid : 0.000u 0.000s 6.907w 66 calls
DFH: sparsity prep : 0.000u 0.000s 1.395w 66 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 4.479w 1384 calls
DFH: initialize() : 0.000u 0.000s 20.249w 66 calls
DFH: AO Construction : 0.000u 0.000s 2.886w 66 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 8.045w 66 calls
HF: Form core H : 0.000u 0.000s 1.434w 66 calls
HF: Form S/X : 0.000u 0.000s 0.202w 66 calls
HF: Guess : 0.000u 0.000s 1.242w 66 calls
SAD Guess : 0.000u 0.000s 1.222w 13 calls
HF: Form G : 0.000u 0.000s 154.863w 706 calls
RV: Form V : 0.000u 0.000s 131.502w 706 calls
Properties : 450.170p 1942376 calls
Functional : 364.996p 1942376 calls
V_xc : 472.194p 1779676 calls
JK: D : 0.000u 0.000s 0.028w 706 calls
JK: USO2AO : 0.000u 0.000s 0.004w 706 calls
JK: JK : 0.000u 0.000s 23.203w 706 calls
DFH: compute_JK() : 0.000u 0.000s 23.178w 706 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.001w 706 calls
DFH: compute_J : 0.000u 0.000s 4.783w 706 calls
DFH: compute_K : 0.000u 0.000s 11.748w 706 calls
JK: AO2USO : 0.000u 0.000s 0.001w 706 calls
HF: Form F : 0.000u 0.000s 0.035w 706 calls
HF: Form D : 0.000u 0.000s 0.020w 706 calls
HF: DIIS : 0.000u 0.000s 3.552w 693 calls
HF: Form C : 0.000u 0.000s 1.750w 693 calls
Grad: V T Perturb : 0.000u 0.000s 0.472w 65 calls
Grad: S : 0.000u 0.000s 0.158w 65 calls
Grad: JK : 0.000u 0.000s 196.871w 65 calls
JKGrad: Amn : 0.000u 0.000s 6.418w 65 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 65 calls
JKGrad: AB : 0.000u 0.000s 7.344w 65 calls
JKGrad: UV : 0.000u 0.000s 171.811w 65 calls
JKGrad: ABx : 0.000u 0.000s 0.665w 65 calls
JKGrad: Amnx : 0.000u 0.000s 10.325w 65 calls
Grad: XC : 0.000u 0.000s 48.448w 65 calls
V_xc gradient : 133.128p 162700 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 14.856w 66 calls
| build grid : 0.000u 0.000s 7.934w 66 calls
| post-process grid : 0.000u 0.000s 6.907w 66 calls
DFH: sparsity prep : 0.000u 0.000s 1.395w 66 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.956w 66 calls
DFH: initialize() : 0.000u 0.000s 20.249w 66 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.177w 594 calls
| DFH: AO Construction : 0.000u 0.000s 2.886w 66 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 8.045w 66 calls
HF: Form core H : 0.000u 0.000s 1.434w 66 calls
HF: Form S/X : 0.000u 0.000s 0.202w 66 calls
HF: Guess : 0.000u 0.000s 1.242w 66 calls
| SAD Guess : 0.000u 0.000s 1.222w 13 calls
HF: Form G : 0.000u 0.000s 154.863w 706 calls
| RV: Form V : 0.000u 0.000s 131.502w 706 calls
| | Properties : 240.260p 1779676 calls
| | Functional : 333.780p 1779676 calls
| | V_xc : 472.194p 1779676 calls
| JK: D : 0.000u 0.000s 0.028w 706 calls
| JK: USO2AO : 0.000u 0.000s 0.004w 706 calls
| JK: JK : 0.000u 0.000s 23.203w 706 calls
| | DFH: compute_JK() : 0.000u 0.000s 23.178w 706 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.001w 706 calls
| | | DFH: compute_J : 0.000u 0.000s 4.783w 706 calls
| | | DFH: compute_K : 0.000u 0.000s 11.748w 706 calls
| JK: AO2USO : 0.000u 0.000s 0.001w 706 calls
HF: Form F : 0.000u 0.000s 0.035w 706 calls
HF: Form D : 0.000u 0.000s 0.020w 706 calls
HF: DIIS : 0.000u 0.000s 3.552w 693 calls
HF: Form C : 0.000u 0.000s 1.750w 693 calls
Grad: V T Perturb : 0.000u 0.000s 0.472w 65 calls
Grad: S : 0.000u 0.000s 0.158w 65 calls
Grad: JK : 0.000u 0.000s 196.871w 65 calls
| JKGrad: Amn : 0.000u 0.000s 6.418w 65 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.103w 65 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 65 calls
| JKGrad: AB : 0.000u 0.000s 7.344w 65 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.058w 520 calls
| JKGrad: UV : 0.000u 0.000s 171.811w 65 calls
| JKGrad: ABx : 0.000u 0.000s 0.665w 65 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.010w 65 calls
| JKGrad: Amnx : 0.000u 0.000s 10.325w 65 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.074w 65 calls
Grad: XC : 0.000u 0.000s 48.448w 65 calls
| Properties : 209.910p 162700 calls
| Functional : 31.216p 162700 calls
| V_xc gradient : 133.128p 162700 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 0.102w 9 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 15:48:28 2024
Timers Off: Tue Jun 4 15:49:15 2024
Wall Time: 46.06 seconds
Time (seconds)
Module User System Wall Calls
--------------------------------------------------------------------------------------
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 15:50:24 2024
Timers Off: Tue Jun 4 16:39:18 2024
Wall Time: 2934.85 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 41.112w 188 calls
build grid : 0.000u 0.000s 17.455w 188 calls
post-process grid : 0.000u 0.000s 23.615w 188 calls
DFH: sparsity prep : 0.000u 0.000s 3.661w 188 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 13.033w 8172 calls
DFH: initialize() : 0.000u 0.000s 72.902w 188 calls
DFH: AO Construction : 0.000u 0.000s 8.445w 188 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 30.323w 188 calls
HF: Form core H : 0.000u 0.000s 5.215w 188 calls
HF: Form S/X : 0.000u 0.000s 0.785w 188 calls
HF: Guess : 0.000u 0.000s 4.555w 188 calls
SAD Guess : 0.000u 0.000s 4.494w 30 calls
HF: Form G : 0.000u 0.000s 642.044w 1919 calls
RV: Form V : 0.000u 0.000s 401.679w 1410 calls
Properties : 3717.448p 4686829 calls
Functional : 2728.659p 4686829 calls
V_xc : 3280.515p 4283176 calls
JK: D : 0.000u 0.000s 0.119w 1919 calls
JK: USO2AO : 0.000u 0.000s 0.051w 1919 calls
JK: JK : 0.000u 0.000s 90.484w 1919 calls
DFH: compute_JK() : 0.000u 0.000s 90.381w 1919 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.003w 1919 calls
DFH: compute_J : 0.000u 0.000s 19.540w 1919 calls
DFH: compute_K : 0.000u 0.000s 46.097w 1919 calls
JK: AO2USO : 0.000u 0.000s 0.001w 1919 calls
UV: Form V : 0.000u 0.000s 148.947w 509 calls
HF: Form F : 0.000u 0.000s 0.149w 1919 calls
HF: Form D : 0.000u 0.000s 0.092w 1919 calls
HF: DIIS : 0.000u 0.000s 11.883w 1889 calls
HF: Form C : 0.000u 0.000s 7.873w 1889 calls
Grad: V T Perturb : 0.000u 0.000s 11.736w 188 calls
Grad: S : 0.000u 0.000s 5.520w 188 calls
Grad: JK : 0.000u 0.000s 651.212w 188 calls
JKGrad: Amn : 0.000u 0.000s 26.203w 188 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 188 calls
JKGrad: AB : 0.000u 0.000s 24.613w 188 calls
JKGrad: UV : 0.000u 0.000s 557.926w 188 calls
JKGrad: ABx : 0.000u 0.000s 2.049w 188 calls
JKGrad: Amnx : 0.000u 0.000s 39.500w 188 calls
Grad: XC : 0.000u 0.000s 254.125w 188 calls
V_xc gradient : 1201.699p 403653 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 41.112w 188 calls
| build grid : 0.000u 0.000s 17.455w 188 calls
| post-process grid : 0.000u 0.000s 23.615w 188 calls
DFH: sparsity prep : 0.000u 0.000s 3.661w 188 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 2.564w 188 calls
DFH: initialize() : 0.000u 0.000s 72.902w 188 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 3.588w 3804 calls
| DFH: AO Construction : 0.000u 0.000s 8.445w 188 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 30.323w 188 calls
HF: Form core H : 0.000u 0.000s 5.215w 188 calls
HF: Form S/X : 0.000u 0.000s 0.785w 188 calls
HF: Guess : 0.000u 0.000s 4.555w 188 calls
| SAD Guess : 0.000u 0.000s 4.494w 30 calls
HF: Form G : 0.000u 0.000s 642.044w 1919 calls
| RV: Form V : 0.000u 0.000s 401.679w 1410 calls
| | Properties : 2119.043p 3344165 calls
| | Functional : 1934.226p 3344165 calls
| | V_xc : 2639.637p 3344165 calls
| JK: D : 0.000u 0.000s 0.119w 1919 calls
| JK: USO2AO : 0.000u 0.000s 0.051w 1919 calls
| JK: JK : 0.000u 0.000s 90.484w 1919 calls
| | DFH: compute_JK() : 0.000u 0.000s 90.381w 1919 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.003w 1919 calls
| | | DFH: compute_J : 0.000u 0.000s 19.540w 1919 calls
| | | DFH: compute_K : 0.000u 0.000s 46.097w 1919 calls
| JK: AO2USO : 0.000u 0.000s 0.001w 1919 calls
| UV: Form V : 0.000u 0.000s 148.947w 509 calls
| | Properties : 342.822p 939011 calls
| | Functional : 195.934p 939011 calls
| | V_xc : 640.878p 939011 calls
HF: Form F : 0.000u 0.000s 0.149w 1919 calls
HF: Form D : 0.000u 0.000s 0.092w 1919 calls
HF: DIIS : 0.000u 0.000s 11.883w 1889 calls
HF: Form C : 0.000u 0.000s 7.873w 1889 calls
Grad: V T Perturb : 0.000u 0.000s 11.736w 188 calls
Grad: S : 0.000u 0.000s 5.520w 188 calls
Grad: JK : 0.000u 0.000s 651.212w 188 calls
| JKGrad: Amn : 0.000u 0.000s 26.203w 188 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 3.170w 188 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 188 calls
| JKGrad: AB : 0.000u 0.000s 24.613w 188 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.455w 3616 calls
| JKGrad: UV : 0.000u 0.000s 557.926w 188 calls
| JKGrad: ABx : 0.000u 0.000s 2.049w 188 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.029w 188 calls
| JKGrad: Amnx : 0.000u 0.000s 39.500w 188 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 3.227w 188 calls
Grad: XC : 0.000u 0.000s 254.125w 188 calls
| Properties : 1255.584p 403653 calls
| Functional : 598.499p 403653 calls
| V_xc gradient : 1201.699p 403653 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 16:39:42 2024
Timers Off: Tue Jun 4 16:43:10 2024
Wall Time: 208.37 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 0.272w 2 calls
build grid : 0.000u 0.000s 0.129w 2 calls
post-process grid : 0.000u 0.000s 0.142w 2 calls
DFH: sparsity prep : 0.000u 0.000s 0.018w 2 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 0.031w 36 calls
DFH: initialize() : 0.000u 0.000s 0.224w 2 calls
DFH: AO Construction : 0.000u 0.000s 0.024w 2 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 0.040w 2 calls
HF: Form core H : 0.000u 0.000s 0.021w 2 calls
HF: Form S/X : 0.000u 0.000s 0.003w 2 calls
HF: Guess : 0.000u 0.000s 0.163w 2 calls
SAD Guess : 0.000u 0.000s 0.162w 2 calls
HF: Form G : 0.000u 0.000s 2.155w 17 calls
RV: Form V : 0.000u 0.000s 2.012w 17 calls
Properties : 5.776p 33678 calls
Functional : 9.214p 33678 calls
V_xc : 9.090p 33678 calls
JK: D : 0.000u 0.000s 0.000w 17 calls
JK: USO2AO : 0.000u 0.000s 0.000w 17 calls
JK: JK : 0.000u 0.000s 0.140w 17 calls
DFH: compute_JK() : 0.000u 0.000s 0.140w 17 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.000w 17 calls
DFH: compute_J : 0.000u 0.000s 0.034w 17 calls
DFH: compute_K : 0.000u 0.000s 0.059w 17 calls
JK: AO2USO : 0.000u 0.000s 0.000w 17 calls
HF: Form F : 0.000u 0.000s 0.001w 17 calls
HF: Form D : 0.000u 0.000s 0.000w 17 calls
HF: DIIS : 0.000u 0.000s 0.286w 15 calls
HF: Form C : 0.000u 0.000s 0.021w 15 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 0.272w 2 calls
| build grid : 0.000u 0.000s 0.129w 2 calls
| post-process grid : 0.000u 0.000s 0.142w 2 calls
DFH: sparsity prep : 0.000u 0.000s 0.018w 2 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.012w 2 calls
DFH: initialize() : 0.000u 0.000s 0.224w 2 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.018w 34 calls
| DFH: AO Construction : 0.000u 0.000s 0.024w 2 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 0.040w 2 calls
HF: Form core H : 0.000u 0.000s 0.021w 2 calls
HF: Form S/X : 0.000u 0.000s 0.003w 2 calls
HF: Guess : 0.000u 0.000s 0.163w 2 calls
| SAD Guess : 0.000u 0.000s 0.162w 2 calls
HF: Form G : 0.000u 0.000s 2.155w 17 calls
| RV: Form V : 0.000u 0.000s 2.012w 17 calls
| | Properties : 5.776p 33678 calls
| | Functional : 9.214p 33678 calls
| | V_xc : 9.090p 33678 calls
| JK: D : 0.000u 0.000s 0.000w 17 calls
| JK: USO2AO : 0.000u 0.000s 0.000w 17 calls
| JK: JK : 0.000u 0.000s 0.140w 17 calls
| | DFH: compute_JK() : 0.000u 0.000s 0.140w 17 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 17 calls
| | | DFH: compute_J : 0.000u 0.000s 0.034w 17 calls
| | | DFH: compute_K : 0.000u 0.000s 0.059w 17 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 17 calls
HF: Form F : 0.000u 0.000s 0.001w 17 calls
HF: Form D : 0.000u 0.000s 0.000w 17 calls
HF: DIIS : 0.000u 0.000s 0.286w 15 calls
HF: Form C : 0.000u 0.000s 0.021w 15 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 16:43:23 2024
Timers Off: Tue Jun 4 16:50:13 2024
Wall Time: 410.32 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 12.495w 150 calls
build grid : 0.000u 0.000s 5.806w 150 calls
post-process grid : 0.000u 0.000s 6.663w 150 calls
DFH: sparsity prep : 0.000u 0.000s 0.798w 150 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 1.175w 1500 calls
DFH: initialize() : 0.000u 0.000s 6.589w 150 calls
DFH: AO Construction : 0.000u 0.000s 0.623w 150 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 0.504w 150 calls
HF: Form core H : 0.000u 0.000s 1.573w 150 calls
HF: Form S/X : 0.000u 0.000s 0.121w 150 calls
HF: Guess : 0.000u 0.000s 15.454w 150 calls
SAD Guess : 0.000u 0.000s 15.321w 150 calls
HF: Form G : 0.000u 0.000s 98.037w 1408 calls
RV: Form V : 0.000u 0.000s 95.298w 1408 calls
Properties : 96.779p 2089179 calls
Functional : 390.167p 2089179 calls
V_xc : 268.773p 2089179 calls
JK: D : 0.000u 0.000s 0.022w 1408 calls
JK: USO2AO : 0.000u 0.000s 0.003w 1408 calls
JK: JK : 0.000u 0.000s 2.612w 1408 calls
DFH: compute_JK() : 0.000u 0.000s 2.600w 1408 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.001w 1408 calls
DFH: compute_J : 0.000u 0.000s 0.689w 1408 calls
DFH: compute_K : 0.000u 0.000s 0.867w 1408 calls
JK: AO2USO : 0.000u 0.000s 0.001w 1408 calls
HF: Form F : 0.000u 0.000s 0.032w 1408 calls
HF: Form D : 0.000u 0.000s 0.014w 1408 calls
HF: DIIS : 0.000u 0.000s 5.294w 1258 calls
HF: Form C : 0.000u 0.000s 1.051w 1258 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 12.495w 150 calls
| build grid : 0.000u 0.000s 5.806w 150 calls
| post-process grid : 0.000u 0.000s 6.663w 150 calls
DFH: sparsity prep : 0.000u 0.000s 0.798w 150 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.566w 150 calls
DFH: initialize() : 0.000u 0.000s 6.589w 150 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.609w 1350 calls
| DFH: AO Construction : 0.000u 0.000s 0.623w 150 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 0.504w 150 calls
HF: Form core H : 0.000u 0.000s 1.573w 150 calls
HF: Form S/X : 0.000u 0.000s 0.121w 150 calls
HF: Guess : 0.000u 0.000s 15.454w 150 calls
| SAD Guess : 0.000u 0.000s 15.321w 150 calls
HF: Form G : 0.000u 0.000s 98.037w 1408 calls
| RV: Form V : 0.000u 0.000s 95.298w 1408 calls
| | Properties : 96.779p 2089179 calls
| | Functional : 390.167p 2089179 calls
| | V_xc : 268.773p 2089179 calls
| JK: D : 0.000u 0.000s 0.022w 1408 calls
| JK: USO2AO : 0.000u 0.000s 0.003w 1408 calls
| JK: JK : 0.000u 0.000s 2.612w 1408 calls
| | DFH: compute_JK() : 0.000u 0.000s 2.600w 1408 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.001w 1408 calls
| | | DFH: compute_J : 0.000u 0.000s 0.689w 1408 calls
| | | DFH: compute_K : 0.000u 0.000s 0.867w 1408 calls
| JK: AO2USO : 0.000u 0.000s 0.001w 1408 calls
HF: Form F : 0.000u 0.000s 0.032w 1408 calls
HF: Form D : 0.000u 0.000s 0.014w 1408 calls
HF: DIIS : 0.000u 0.000s 5.294w 1258 calls
HF: Form C : 0.000u 0.000s 1.051w 1258 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 16:50:20 2024
Timers Off: Tue Jun 4 17:18:36 2024
Wall Time: 1695.65 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 20.527w 145 calls
build grid : 0.000u 0.000s 8.877w 145 calls
post-process grid : 0.000u 0.000s 11.620w 145 calls
DFH: sparsity prep : 0.000u 0.000s 1.733w 145 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 6.056w 5365 calls
DFH: initialize() : 0.000u 0.000s 20.747w 145 calls
DFH: AO Construction : 0.000u 0.000s 2.395w 145 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 5.193w 145 calls
HF: Form core H : 0.000u 0.000s 1.426w 145 calls
HF: Form S/X : 0.000u 0.000s 0.228w 145 calls
HF: Guess : 0.000u 0.000s 13.142w 145 calls
SAD Guess : 0.000u 0.000s 13.027w 130 calls
HF: Form G : 0.000u 0.000s 261.313w 1783 calls
RV: Form V : 0.000u 0.000s 239.110w 1783 calls
Properties : 1236.169p 3885288 calls
Functional : 1199.128p 3885288 calls
V_xc : 1141.729p 3595712 calls
JK: D : 0.000u 0.000s 0.055w 1783 calls
JK: USO2AO : 0.000u 0.000s 0.007w 1783 calls
JK: JK : 0.000u 0.000s 21.911w 1783 calls
DFH: compute_JK() : 0.000u 0.000s 21.874w 1783 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.002w 1783 calls
DFH: compute_J : 0.000u 0.000s 5.031w 1783 calls
DFH: compute_K : 0.000u 0.000s 9.947w 1783 calls
JK: AO2USO : 0.000u 0.000s 0.001w 1783 calls
HF: Form F : 0.000u 0.000s 0.083w 1783 calls
HF: Form D : 0.000u 0.000s 0.040w 1783 calls
HF: DIIS : 0.000u 0.000s 8.271w 1653 calls
HF: Form C : 0.000u 0.000s 2.754w 1653 calls
Grad: V T Perturb : 0.000u 0.000s 1.530w 145 calls
Grad: S : 0.000u 0.000s 0.674w 145 calls
Grad: JK : 0.000u 0.000s 189.899w 145 calls
JKGrad: Amn : 0.000u 0.000s 8.774w 145 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 145 calls
JKGrad: AB : 0.000u 0.000s 8.829w 145 calls
JKGrad: UV : 0.000u 0.000s 158.796w 145 calls
JKGrad: ABx : 0.000u 0.000s 0.923w 145 calls
JKGrad: Amnx : 0.000u 0.000s 12.029w 145 calls
Grad: XC : 0.000u 0.000s 90.740w 145 calls
V_xc gradient : 366.735p 289576 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 20.527w 145 calls
| build grid : 0.000u 0.000s 8.877w 145 calls
| post-process grid : 0.000u 0.000s 11.620w 145 calls
DFH: sparsity prep : 0.000u 0.000s 1.733w 145 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.201w 145 calls
DFH: initialize() : 0.000u 0.000s 20.747w 145 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.635w 2465 calls
| DFH: AO Construction : 0.000u 0.000s 2.395w 145 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 5.193w 145 calls
HF: Form core H : 0.000u 0.000s 1.426w 145 calls
HF: Form S/X : 0.000u 0.000s 0.228w 145 calls
HF: Guess : 0.000u 0.000s 13.142w 145 calls
| SAD Guess : 0.000u 0.000s 13.027w 130 calls
HF: Form G : 0.000u 0.000s 261.313w 1783 calls
| RV: Form V : 0.000u 0.000s 239.110w 1783 calls
| | Properties : 739.406p 3595712 calls
| | Functional : 1008.544p 3595712 calls
| | V_xc : 1141.729p 3595712 calls
| JK: D : 0.000u 0.000s 0.055w 1783 calls
| JK: USO2AO : 0.000u 0.000s 0.007w 1783 calls
| JK: JK : 0.000u 0.000s 21.911w 1783 calls
| | DFH: compute_JK() : 0.000u 0.000s 21.874w 1783 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.002w 1783 calls
| | | DFH: compute_J : 0.000u 0.000s 5.031w 1783 calls
| | | DFH: compute_K : 0.000u 0.000s 9.947w 1783 calls
| JK: AO2USO : 0.000u 0.000s 0.001w 1783 calls
HF: Form F : 0.000u 0.000s 0.083w 1783 calls
HF: Form D : 0.000u 0.000s 0.040w 1783 calls
HF: DIIS : 0.000u 0.000s 8.271w 1653 calls
HF: Form C : 0.000u 0.000s 2.754w 1653 calls
Grad: V T Perturb : 0.000u 0.000s 1.530w 145 calls
Grad: S : 0.000u 0.000s 0.674w 145 calls
Grad: JK : 0.000u 0.000s 189.899w 145 calls
| JKGrad: Amn : 0.000u 0.000s 8.774w 145 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.497w 145 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 145 calls
| JKGrad: AB : 0.000u 0.000s 8.829w 145 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.200w 2320 calls
| JKGrad: UV : 0.000u 0.000s 158.796w 145 calls
| JKGrad: ABx : 0.000u 0.000s 0.923w 145 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.018w 145 calls
| JKGrad: Amnx : 0.000u 0.000s 12.029w 145 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.506w 145 calls
Grad: XC : 0.000u 0.000s 90.740w 145 calls
| Properties : 496.763p 289576 calls
| Functional : 190.584p 289576 calls
| V_xc gradient : 366.735p 289576 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 17:18:47 2024
Timers Off: Tue Jun 4 17:27:44 2024
Wall Time: 536.24 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 1.803w 7 calls
build grid : 0.000u 0.000s 0.964w 7 calls
post-process grid : 0.000u 0.000s 0.836w 7 calls
DFH: sparsity prep : 0.000u 0.000s 0.783w 8 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 2.638w 277 calls
DFH: initialize() : 0.000u 0.000s 4.582w 8 calls
DFH: AO Construction : 0.000u 0.000s 1.082w 8 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 1.475w 8 calls
HF: Form core H : 0.000u 0.000s 0.275w 8 calls
HF: Form S/X : 0.000u 0.000s 0.039w 8 calls
HF: Guess : 0.000u 0.000s 0.383w 8 calls
SAD Guess : 0.000u 0.000s 0.380w 2 calls
HF: Form G : 0.000u 0.000s 28.128w 89 calls
RV: Form V : 0.000u 0.000s 23.503w 79 calls
Properties : 153.288p 225967 calls
Functional : 93.139p 225967 calls
V_xc : 123.859p 207572 calls
JK: D : 0.000u 0.000s 0.027w 110 calls
JK: USO2AO : 0.000u 0.000s 0.018w 110 calls
JK: JK : 0.000u 0.000s 21.475w 110 calls
DFH: compute_JK() : 0.000u 0.000s 21.447w 110 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.000w 110 calls
DFH: compute_J : 0.000u 0.000s 5.522w 110 calls
DFH: compute_K : 0.000u 0.000s 13.817w 110 calls
JK: AO2USO : 0.000u 0.000s 0.000w 110 calls
HF: Form F : 0.000u 0.000s 0.007w 89 calls
HF: Form D : 0.000u 0.000s 0.004w 89 calls
HF: DIIS : 0.000u 0.000s 0.629w 87 calls
HF: Form C : 0.000u 0.000s 0.347w 87 calls
Grad: V T Perturb : 0.000u 0.000s 0.199w 7 calls
Grad: S : 0.000u 0.000s 0.074w 7 calls
Grad: JK : 0.000u 0.000s 29.755w 7 calls
JKGrad: Amn : 0.000u 0.000s 2.201w 7 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 7 calls
JKGrad: AB : 0.000u 0.000s 0.942w 7 calls
JKGrad: UV : 0.000u 0.000s 22.716w 7 calls
JKGrad: ABx : 0.000u 0.000s 0.100w 7 calls
JKGrad: Amnx : 0.000u 0.000s 3.757w 7 calls
Grad: XC : 0.000u 0.000s 11.337w 7 calls
V_xc gradient : 49.946p 18395 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 1.803w 7 calls
| build grid : 0.000u 0.000s 0.964w 7 calls
| post-process grid : 0.000u 0.000s 0.836w 7 calls
DFH: sparsity prep : 0.000u 0.000s 0.783w 8 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.525w 8 calls
DFH: initialize() : 0.000u 0.000s 4.582w 8 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 0.766w 136 calls
| DFH: AO Construction : 0.000u 0.000s 1.082w 8 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 1.475w 8 calls
HF: Form core H : 0.000u 0.000s 0.275w 8 calls
HF: Form S/X : 0.000u 0.000s 0.039w 8 calls
HF: Guess : 0.000u 0.000s 0.383w 8 calls
| SAD Guess : 0.000u 0.000s 0.380w 2 calls
HF: Form G : 0.000u 0.000s 28.128w 89 calls
| RV: Form V : 0.000u 0.000s 23.503w 79 calls
| | Properties : 88.947p 207572 calls
| | Functional : 72.526p 207572 calls
| | V_xc : 123.859p 207572 calls
| JK: D : 0.000u 0.000s 0.005w 89 calls
| JK: USO2AO : 0.000u 0.000s 0.001w 89 calls
| JK: JK : 0.000u 0.000s 4.600w 89 calls
| | DFH: compute_JK() : 0.000u 0.000s 4.595w 89 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 89 calls
| | | DFH: compute_J : 0.000u 0.000s 0.881w 89 calls
| | | DFH: compute_K : 0.000u 0.000s 2.286w 89 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 89 calls
HF: Form F : 0.000u 0.000s 0.007w 89 calls
HF: Form D : 0.000u 0.000s 0.004w 89 calls
HF: DIIS : 0.000u 0.000s 0.629w 87 calls
HF: Form C : 0.000u 0.000s 0.347w 87 calls
Grad: V T Perturb : 0.000u 0.000s 0.199w 7 calls
Grad: S : 0.000u 0.000s 0.074w 7 calls
Grad: JK : 0.000u 0.000s 29.755w 7 calls
| JKGrad: Amn : 0.000u 0.000s 2.201w 7 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.663w 7 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 7 calls
| JKGrad: AB : 0.000u 0.000s 0.942w 7 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.016w 112 calls
| JKGrad: UV : 0.000u 0.000s 22.716w 7 calls
| JKGrad: ABx : 0.000u 0.000s 0.100w 7 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.001w 7 calls
| JKGrad: Amnx : 0.000u 0.000s 3.757w 7 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.666w 7 calls
Grad: XC : 0.000u 0.000s 11.337w 7 calls
| Properties : 64.341p 18395 calls
| Functional : 20.613p 18395 calls
| V_xc gradient : 49.946p 18395 calls
JK: D : 0.000u 0.000s 0.021w 21 calls
JK: USO2AO : 0.000u 0.000s 0.017w 21 calls
JK: JK : 0.000u 0.000s 16.875w 21 calls
| DFH: compute_JK() : 0.000u 0.000s 16.852w 21 calls
| | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 21 calls
| | DFH: compute_J : 0.000u 0.000s 4.641w 21 calls
| | DFH: compute_K : 0.000u 0.000s 11.531w 21 calls
JK: AO2USO : 0.000u 0.000s 0.000w 21 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 17:27:57 2024
Timers Off: Tue Jun 4 17:29:47 2024
Wall Time: 110.60 seconds
Time (seconds)
Module User System Wall Calls
--------------------------------------------------------------------------------------
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 17:29:51 2024
Timers Off: Tue Jun 4 17:47:41 2024
Wall Time: 1069.62 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 28.180w 183 calls
build grid : 0.000u 0.000s 12.800w 183 calls
post-process grid : 0.000u 0.000s 15.344w 183 calls
DFH: sparsity prep : 0.000u 0.000s 1.880w 183 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 6.466w 6771 calls
DFH: initialize() : 0.000u 0.000s 22.311w 183 calls
DFH: AO Construction : 0.000u 0.000s 2.576w 183 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 4.627w 183 calls
HF: Form core H : 0.000u 0.000s 1.834w 183 calls
HF: Form S/X : 0.000u 0.000s 0.235w 183 calls
HF: Guess : 0.000u 0.000s 14.295w 183 calls
SAD Guess : 0.000u 0.000s 14.143w 174 calls
HF: Form G : 0.000u 0.000s 338.893w 2081 calls
RV: Form V : 0.000u 0.000s 318.201w 2081 calls
Properties : 1587.602p 4683952 calls
Functional : 1567.241p 4683952 calls
V_xc : 1464.714p 4312590 calls
JK: D : 0.000u 0.000s 0.057w 2081 calls
JK: USO2AO : 0.000u 0.000s 0.014w 2081 calls
JK: JK : 0.000u 0.000s 20.326w 2081 calls
DFH: compute_JK() : 0.000u 0.000s 20.287w 2081 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.002w 2081 calls
DFH: compute_J : 0.000u 0.000s 4.835w 2081 calls
DFH: compute_K : 0.000u 0.000s 8.916w 2081 calls
JK: AO2USO : 0.000u 0.000s 0.004w 2081 calls
HF: Form F : 0.000u 0.000s 0.099w 2081 calls
HF: Form D : 0.000u 0.000s 0.044w 2081 calls
HF: DIIS : 0.000u 0.000s 9.149w 1907 calls
HF: Form C : 0.000u 0.000s 2.918w 1907 calls
Grad: V T Perturb : 0.000u 0.000s 1.847w 183 calls
Grad: S : 0.000u 0.000s 0.801w 183 calls
Grad: JK : 0.000u 0.000s 204.608w 183 calls
JKGrad: Amn : 0.000u 0.000s 10.035w 183 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 183 calls
JKGrad: AB : 0.000u 0.000s 9.669w 183 calls
JKGrad: UV : 0.000u 0.000s 169.891w 183 calls
JKGrad: ABx : 0.000u 0.000s 1.075w 183 calls
JKGrad: Amnx : 0.000u 0.000s 13.257w 183 calls
Grad: XC : 0.000u 0.000s 118.375w 183 calls
V_xc gradient : 495.626p 371362 calls
--------------------------------------------------------------------------------------
V: Grid : 0.000u 0.000s 28.180w 183 calls
| build grid : 0.000u 0.000s 12.800w 183 calls
| post-process grid : 0.000u 0.000s 15.344w 183 calls
DFH: sparsity prep : 0.000u 0.000s 1.880w 183 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.333w 183 calls
DFH: initialize() : 0.000u 0.000s 22.311w 183 calls
| Libint2ERI::Libint2ERI : 0.000u 0.000s 1.754w 3111 calls
| DFH: AO Construction : 0.000u 0.000s 2.576w 183 calls
| DFH: AO-Met. Contraction : 0.000u 0.000s 4.627w 183 calls
HF: Form core H : 0.000u 0.000s 1.834w 183 calls
HF: Form S/X : 0.000u 0.000s 0.235w 183 calls
HF: Guess : 0.000u 0.000s 14.295w 183 calls
| SAD Guess : 0.000u 0.000s 14.143w 174 calls
HF: Form G : 0.000u 0.000s 338.893w 2081 calls
| RV: Form V : 0.000u 0.000s 318.201w 2081 calls
| | Properties : 986.912p 4312590 calls
| | Functional : 1305.299p 4312590 calls
| | V_xc : 1464.714p 4312590 calls
| JK: D : 0.000u 0.000s 0.057w 2081 calls
| JK: USO2AO : 0.000u 0.000s 0.014w 2081 calls
| JK: JK : 0.000u 0.000s 20.326w 2081 calls
| | DFH: compute_JK() : 0.000u 0.000s 20.287w 2081 calls
| | | DFH: Grabbing AOs : 0.000u 0.000s 0.002w 2081 calls
| | | DFH: compute_J : 0.000u 0.000s 4.835w 2081 calls
| | | DFH: compute_K : 0.000u 0.000s 8.916w 2081 calls
| JK: AO2USO : 0.000u 0.000s 0.004w 2081 calls
HF: Form F : 0.000u 0.000s 0.099w 2081 calls
HF: Form D : 0.000u 0.000s 0.044w 2081 calls
HF: DIIS : 0.000u 0.000s 9.149w 1907 calls
HF: Form C : 0.000u 0.000s 2.918w 1907 calls
Grad: V T Perturb : 0.000u 0.000s 1.847w 183 calls
Grad: S : 0.000u 0.000s 0.801w 183 calls
Grad: JK : 0.000u 0.000s 204.608w 183 calls
| JKGrad: Amn : 0.000u 0.000s 10.035w 183 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.557w 183 calls
| JKGrad: Awmn : 0.000u 0.000s 0.000w 183 calls
| JKGrad: AB : 0.000u 0.000s 9.669w 183 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.241w 2928 calls
| JKGrad: UV : 0.000u 0.000s 169.891w 183 calls
| JKGrad: ABx : 0.000u 0.000s 1.075w 183 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.022w 183 calls
| JKGrad: Amnx : 0.000u 0.000s 13.257w 183 calls
| | Libint2ERI::Libint2ERI : 0.000u 0.000s 1.560w 183 calls
Grad: XC : 0.000u 0.000s 118.375w 183 calls
| Properties : 600.689p 371362 calls
| Functional : 261.941p 371362 calls
| V_xc gradient : 495.626p 371362 calls
**************************************************************************************
Host: DatNguyenPC
Timers On : Tue Jun 4 17:47:55 2024
Timers Off: Tue Jun 4 18:49:51 2024
Wall Time: 3716.44 seconds
Time (seconds)
Module User System Wall Calls
V: Grid : 0.000u 0.000s 8.442w 187 calls
build grid : 0.000u 0.000s 3.066w 187 calls
post-process grid : 0.000u 0.000s 5.338w 187 calls
DFH: sparsity prep : 0.000u 0.000s 4.715w 187 calls
Libint2ERI::Libint2ERI : 0.000u 0.000s 12.915w 6862 calls
DFH: initialize() : 0.000u 0.000s 15.369w 187 calls
DFH: AO Construction : 0.000u 0.000s 1.287w 187 calls
DFH: AO-Met. Contraction : 0.000u 0.000s 1.169w 187 calls
HF: Form core H : 0.000u 0.000s 1.496w 187 calls
HF: Form S/X : 0.000u 0.000s 0.193w 187 calls
HF: Guess : 0.000u 0.000s 62.390w 187 calls
SAD Guess : 0.000u 0.000s 62.273w 132 calls
HF: Form G : 0.000u 0.000s 121.084w 2039 calls
RV: Form V : 0.000u 0.000s 108.731w 2039 calls
Properties : 419.335p 2264974 calls
Functional : 636.709p 2264974 calls
V_xc : 436.894p 2076636 calls
JK: D : 0.000u 0.000s 0.049w 2039 calls
JK: USO2AO : 0.000u 0.000s 0.007w 2039 calls
JK: JK : 0.000u 0.000s 12.066w 2039 calls
DFH: compute_JK() : 0.000u 0.000s 12.041w 2039 calls
DFH: Grabbing AOs : 0.000u 0.000s 0.002w 2039 calls
DFH: compute_J : 0.000u 0.000s 2.018w 2039 calls
DFH: compute_K : 0.000u 0.000s 4.655w 2039 calls
JK: AO2USO : 0.000u 0.000s 0.001w 2039 calls
HF: Form F : 0.000u 0.000s 0.092w 2039 calls
HF: Form D : 0.000u 0.000s 0.035w 2039 calls
HF: DIIS : 0.000u 0.000s 8.632w 1907 calls
HF: Form C : 0.000u 0.000s 1.991w 1907 calls
Grad: V T Perturb : 0.000u 0.000s 1.578w 184 calls
Grad: S : 0.000u 0.000s 0.715w 184 calls
Grad: JK : 0.000u 0.000s 166.064w 184 calls
JKGrad: Amn : 0.000u 0.000s 8.996w 184 calls
JKGrad: Awmn : 0.000u 0.000s 0.000w 184 calls
JKGrad: AB : 0.000u 0.000s 6.950w 184 calls
JKGrad: UV : 0.000u 0.000s 137.558w 184 calls
JKGrad: ABx : 0.000u 0.000s 0.845w 184 calls
JKGrad: Amnx : 0.000u 0.000s 11.025w 184 calls
Grad: XC : 0.000u 0.000s 31.719w 184 calls
V_xc gradient : 113.335p 188338 calls