Host: gold62.cluster.local Timers On : Thu Apr 28 07:20:25 2022 Timers Off: Thu Apr 28 08:47:30 2022 Wall Time: 5225.28 seconds Time (seconds) Module User System Wall Calls V: Grid : 485.683u 4.650s 25.403w 17 calls DFH: sparsity prep : 12.383u 0.150s 7.549w 17 calls Libint2ERI::Libint2ERI : 472.350u 8.433s 181.807w 1591 calls JK: (A|Q)^-1 : 957.850u 58.483s 36.658w 17 calls JK: (A|mn) : 415.333u 1.750s 13.382w 85 calls JK: (Q|mn) : 2115.133u 129.733s 73.081w 85 calls JK: (Q|mn) Write : 345.750u 31.050s 12.151w 85 calls HF: Form core H : 96.133u 0.767s 3.033w 17 calls HF: Form S/X : 45.550u 1.350s 1.480w 17 calls HF: Guess : 15.083u 1.367s 0.516w 17 calls SAD Guess : 11.683u 1.233s 0.404w 4 calls HF: Form G : 131693.100u 4477.883s 4162.036w 184 calls UV: Form V : 122162.733u 4123.033s 3859.823w 184 calls Properties : 62447.500u 1977.383s 1972.188w 1086084 calls Functional : 8560.550u 455.667s 275.765w 1086084 calls V_xc : 55805.950u 1741.450s 1761.260w 1004224 calls JK: D : 15.317u 0.800s 0.494w 184 calls JK: USO2AO : 25.217u 1.467s 0.810w 184 calls JK: JK : 9421.317u 348.150s 298.670w 184 calls JK: (Q|mn) Read : 3047.500u 270.000s 101.361w 2220 calls JK: J : 1112.317u 17.800s 34.525w 2220 calls JK: J1 : 454.467u 5.433s 14.037w 4440 calls JK: J2 : 485.333u 5.900s 15.020w 4440 calls JK: K : 4883.333u 27.833s 150.226w 2220 calls JK: K1 : 3090.217u 7.300s 94.725w 4440 calls JK: K2 : 1751.367u 18.483s 54.218w 4440 calls JK: AO2USO : 0.183u 0.017s 0.005w 184 calls HF: Form F : 19.050u 0.967s 0.619w 184 calls HF: Form D : 19.500u 0.700s 0.620w 184 calls HF: DIIS : 343.533u 67.783s 12.519w 180 calls DIISManager::add_entry : 45.917u 3.383s 1.502w 167 calls DIISManager::extrapolate : 185.950u 10.800s 5.967w 167 calls bMatrix setup : 103.350u 6.150s 3.321w 167 calls bMatrix pseudoinverse : 0.650u 0.050s 0.021w 167 calls New vector : 81.383u 4.583s 2.608w 167 calls HF: Form C : 667.083u 18.133s 21.026w 180 calls Grad: V T Perturb : 371.150u 8.700s 13.510w 15 calls Grad: S : 6.700u 0.033s 0.208w 15 calls Grad: JK : 5516.250u 96.483s 331.233w 15 calls JKGrad: Amn : 1972.917u 30.350s 140.392w 15 calls JKGrad: Awmn : 0.000u 0.000s 0.000w 15 calls JKGrad: AB : 762.950u 24.017s 24.301w 15 calls JKGrad: UV : 202.167u 8.533s 6.509w 15 calls JKGrad: ABx : 84.017u 1.433s 2.606w 15 calls JKGrad: Amnx : 2477.900u 30.650s 156.818w 15 calls Grad: XC : 14692.850u 472.367s 465.239w 15 calls V_xc gradient : 6385.067u 187.033s 201.351w 81860 calls -------------------------------------------------------------------------------------- V: Grid : 485.683u 4.650s 25.403w 17 calls DFH: sparsity prep : 12.383u 0.150s 7.549w 17 calls | Libint2ERI::Libint2ERI : 8.150u 0.083s 4.937w 17 calls Libint2ERI::Libint2ERI : 15.550u 0.017s 9.374w 34 calls JK: (A|Q)^-1 : 957.850u 58.483s 36.658w 17 calls | Libint2ERI::Libint2ERI : 0.233u 0.333s 0.193w 340 calls JK: (A|mn) : 415.333u 1.750s 13.382w 85 calls JK: (Q|mn) : 2115.133u 129.733s 73.081w 85 calls JK: (Q|mn) Write : 345.750u 31.050s 12.151w 85 calls HF: Form core H : 96.133u 0.767s 3.033w 17 calls HF: Form S/X : 45.550u 1.350s 1.480w 17 calls HF: Guess : 15.083u 1.367s 0.516w 17 calls | SAD Guess : 11.683u 1.233s 0.404w 4 calls HF: Form G : 131693.100u 4477.883s 4162.036w 184 calls | UV: Form V : 122162.733u 4123.033s 3859.823w 184 calls | | Properties : 55711.900u 1775.633s 1760.056w 1004224 calls | | Functional : 7906.400u 419.683s 254.627w 1004224 calls | | V_xc : 55805.950u 1741.450s 1761.260w 1004224 calls | JK: D : 15.317u 0.800s 0.494w 184 calls | JK: USO2AO : 25.217u 1.467s 0.810w 184 calls | JK: JK : 9421.317u 348.150s 298.670w 184 calls | | JK: (Q|mn) Read : 3047.500u 270.000s 101.361w 2220 calls | | JK: J : 1112.317u 17.800s 34.525w 2220 calls | | | JK: J1 : 454.467u 5.433s 14.037w 4440 calls | | | JK: J2 : 485.333u 5.900s 15.020w 4440 calls | | JK: K : 4883.333u 27.833s 150.226w 2220 calls | | | JK: K1 : 3090.217u 7.300s 94.725w 4440 calls | | | JK: K2 : 1751.367u 18.483s 54.218w 4440 calls | JK: AO2USO : 0.183u 0.017s 0.005w 184 calls HF: Form F : 19.050u 0.967s 0.619w 184 calls HF: Form D : 19.500u 0.700s 0.620w 184 calls HF: DIIS : 343.533u 67.783s 12.519w 180 calls | DIISManager::add_entry : 45.917u 3.383s 1.502w 167 calls | DIISManager::extrapolate : 185.950u 10.800s 5.967w 167 calls | | bMatrix setup : 103.350u 6.150s 3.321w 167 calls | | bMatrix pseudoinverse : 0.650u 0.050s 0.021w 167 calls | | New vector : 81.383u 4.583s 2.608w 167 calls HF: Form C : 667.083u 18.133s 21.026w 180 calls Grad: V T Perturb : 371.150u 8.700s 13.510w 15 calls Grad: S : 6.700u 0.033s 0.208w 15 calls Grad: JK : 5516.250u 96.483s 331.233w 15 calls | JKGrad: Amn : 1972.917u 30.350s 140.392w 15 calls | | Libint2ERI::Libint2ERI : 220.600u 3.733s 83.367w 300 calls | JKGrad: Awmn : 0.000u 0.000s 0.000w 15 calls | JKGrad: AB : 762.950u 24.017s 24.301w 15 calls | | Libint2ERI::Libint2ERI : 4.217u 0.183s 0.151w 300 calls | JKGrad: UV : 202.167u 8.533s 6.509w 15 calls | JKGrad: ABx : 84.017u 1.433s 2.606w 15 calls | | Libint2ERI::Libint2ERI : 4.783u 0.167s 0.156w 300 calls | JKGrad: Amnx : 2477.900u 30.650s 156.818w 15 calls | | Libint2ERI::Libint2ERI : 218.817u 3.917s 83.629w 300 calls Grad: XC : 14692.850u 472.367s 465.239w 15 calls | Properties : 6735.600u 201.750s 212.132w 81860 calls | Functional : 654.150u 35.983s 21.138w 81860 calls | V_xc gradient : 6385.067u 187.033s 201.351w 81860 calls **************************************************************************************