Host: ds8 Timers On : Mon Jul 9 16:54:55 2018 Timers Off: Mon Jul 9 16:56:09 2018 Wall Time: 74.42 seconds SAPT(DFT): Dimer SCF : 2.883u 0.033s 1.795w 1 calls JK: (A|mn) : 3.583u 0.000s 2.172w 5 calls JK: (A|Q)^-1/2 : 0.467u 0.000s 0.285w 5 calls JK: (Q|mn) : 0.533u 0.017s 0.329w 5 calls HF: Form H : 0.017u 0.000s 0.030w 5 calls HF: Form S/X : 0.017u 0.000s 0.010w 5 calls HF: Guess : 1.300u 0.017s 0.799w 5 calls SAD Guess : 1.300u 0.017s 0.788w 5 calls HF: Form G : 53.400u 0.583s 32.417w 55 calls JK: D : 0.000u 0.000s 0.003w 97 calls JK: USO2AO : 0.017u 0.000s 0.002w 97 calls JK: JK : 6.300u 0.000s 3.835w 97 calls JK: J : 0.450u 0.000s 0.271w 97 calls JK: J1 : 0.133u 0.000s 0.135w 109 calls JK: J2 : 0.317u 0.000s 0.130w 109 calls JK: K : 5.800u 0.000s 3.538w 97 calls JK: K1 : 5.450u 0.000s 3.301w 163 calls JK: K2 : 0.350u 0.000s 0.235w 109 calls JK: AO2USO : 0.000u 0.000s 0.000w 97 calls HF: Form F : 0.000u 0.000s 0.002w 55 calls HF: DIIS : 0.083u 0.000s 0.063w 55 calls DIISManager::add_entry : 0.000u 0.000s 0.017w 50 calls DIISManager::extrapolate : 0.050u 0.000s 0.018w 45 calls bMatrix setup : 0.000u 0.000s 0.008w 45 calls bMatrix pseudoinverse : 0.033u 0.000s 0.003w 45 calls New vector : 0.017u 0.000s 0.006w 45 calls HF: Form C : 0.217u 0.000s 0.110w 55 calls HF: Form D : 0.000u 0.000s 0.001w 55 calls SAPT(DFT): Monomer A SCF : 2.983u 0.050s 1.849w 1 calls SAPT(DFT): Monomer B SCF : 2.883u 0.050s 1.795w 1 calls SAPT(DFT):SAPT:elst : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT:exch : 0.233u 0.000s 0.148w 1 calls SAPT(DFT):SAPT:ind : 1.867u 0.000s 1.117w 1 calls SAPT(DFT): Monomer A DFT : 29.233u 0.367s 17.795w 1 calls V: Grid : 0.717u 0.000s 0.446w 2 calls RV: Form V : 51.150u 0.583s 31.023w 24 calls Properties : 51.000u 0.717s 30.270w 55840 calls Functional : 16.767u 0.117s 10.525w 55840 calls V_xc : 10.133u 0.133s 6.536w 33504 calls SAPT(DFT): Monomer B DFT : 28.650u 0.350s 17.421w 1 calls SAPT(DFT):SAPT(DFT):JK : 0.250u 0.000s 0.149w 1 calls SAPT(DFT):SAPT(DFT):elst : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT(DFT):exch : 0.200u 0.000s 0.126w 1 calls SAPT(DFT):SAPT(DFT):ind : 45.583u 0.533s 27.664w 1 calls RV: Form Vx : 44.150u 0.533s 26.828w 16 calls Derivative Properties : 9.050u 0.050s 5.407w 22336 calls V_XCd : 6.933u 0.067s 4.389w 22336 calls SAPT(DFT):SAPT(DFT):disp : 5.000u 0.167s 3.141w 1 calls DFH: initialize() : 0.583u 0.000s 0.350w 1 calls DFH: sparsity prep : 0.033u 0.000s 0.024w 1 calls DFH: AO Construction : 0.533u 0.000s 0.313w 1 calls DFH: transform() : 0.117u 0.017s 0.075w 1 calls DFH: Total Workflow : 0.033u 0.000s 0.021w 6 calls DFH: Total Transform : 0.017u 0.000s 0.014w 4 calls DFH: 1st Contraction : 0.000u 0.000s 0.009w 2 calls DFH: 2nd Contraction : 0.017u 0.000s 0.005w 2 calls DFH: MO to disk : 0.000u 0.000s 0.001w 2 calls DFH: Direct Contractions : 0.083u 0.017s 0.046w 1 calls DF Integrals : 0.767u 0.083s 0.514w 1 calls W Integrals : 0.000u 0.000s 0.001w 1 calls Exch-Disp20 N^5 : 0.033u 0.033s 0.043w 1 calls Exch-Disp20 N^4 : 0.267u 0.033s 0.178w 1 calls ----------------------------------------------------------- SAPT(DFT): Dimer SCF : 2.883u 0.033s 1.795w 1 calls | JK: (A|mn) : 0.683u 0.000s 0.418w 1 calls | JK: (A|Q)^-1/2 : 0.083u 0.000s 0.053w 1 calls | JK: (Q|mn) : 0.100u 0.017s 0.062w 1 calls | HF: Form H : 0.017u 0.000s 0.006w 1 calls | HF: Form S/X : 0.000u 0.000s 0.002w 1 calls | HF: Guess : 0.133u 0.000s 0.089w 1 calls | | SAD Guess : 0.133u 0.000s 0.087w 1 calls | HF: Form G : 0.517u 0.000s 0.309w 11 calls | | JK: D : 0.000u 0.000s 0.000w 11 calls | | JK: USO2AO : 0.000u 0.000s 0.000w 11 calls | | JK: JK : 0.517u 0.000s 0.308w 11 calls | | | JK: J : 0.033u 0.000s 0.027w 11 calls | | | | JK: J1 : 0.017u 0.000s 0.014w 11 calls | | | | JK: J2 : 0.017u 0.000s 0.013w 11 calls | | | JK: K : 0.483u 0.000s 0.277w 11 calls | | | | JK: K1 : 0.400u 0.000s 0.231w 11 calls | | | | JK: K2 : 0.083u 0.000s 0.045w 11 calls | | JK: AO2USO : 0.000u 0.000s 0.000w 11 calls | HF: Form F : 0.000u 0.000s 0.000w 11 calls | HF: DIIS : 0.017u 0.000s 0.012w 11 calls | | DIISManager::add_entry : 0.000u 0.000s 0.003w 10 calls | | DIISManager::extrapolate : 0.017u 0.000s 0.003w 9 calls | | | bMatrix setup : 0.000u 0.000s 0.001w 9 calls | | | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 9 calls | | | New vector : 0.017u 0.000s 0.001w 9 calls | HF: Form C : 0.033u 0.000s 0.022w 11 calls | HF: Form D : 0.000u 0.000s 0.000w 11 calls SAPT(DFT): Monomer A SCF : 2.983u 0.050s 1.849w 1 calls | JK: (A|mn) : 0.733u 0.000s 0.440w 1 calls | JK: (A|Q)^-1/2 : 0.100u 0.000s 0.060w 1 calls | JK: (Q|mn) : 0.117u 0.000s 0.067w 1 calls | HF: Form H : 0.000u 0.000s 0.007w 1 calls | HF: Form S/X : 0.000u 0.000s 0.002w 1 calls | HF: Guess : 0.300u 0.017s 0.176w 1 calls | | SAD Guess : 0.300u 0.017s 0.173w 1 calls | HF: Form G : 0.383u 0.000s 0.269w 10 calls | | JK: D : 0.000u 0.000s 0.000w 10 calls | | JK: USO2AO : 0.017u 0.000s 0.000w 10 calls | | JK: JK : 0.350u 0.000s 0.268w 10 calls | | | JK: J : 0.000u 0.000s 0.026w 10 calls | | | | JK: J1 : 0.000u 0.000s 0.013w 10 calls | | | | JK: J2 : 0.000u 0.000s 0.012w 10 calls | | | JK: K : 0.350u 0.000s 0.240w 10 calls | | | | JK: K1 : 0.333u 0.000s 0.220w 10 calls | | | | JK: K2 : 0.017u 0.000s 0.020w 10 calls | | JK: AO2USO : 0.000u 0.000s 0.000w 10 calls | HF: Form F : 0.000u 0.000s 0.000w 10 calls | HF: DIIS : 0.033u 0.000s 0.012w 10 calls | | DIISManager::add_entry : 0.000u 0.000s 0.003w 9 calls | | DIISManager::extrapolate : 0.017u 0.000s 0.003w 8 calls | | | bMatrix setup : 0.000u 0.000s 0.001w 8 calls | | | bMatrix pseudoinverse : 0.017u 0.000s 0.001w 8 calls | | | New vector : 0.000u 0.000s 0.001w 8 calls | HF: Form C : 0.067u 0.000s 0.022w 10 calls | HF: Form D : 0.000u 0.000s 0.000w 10 calls SAPT(DFT): Monomer B SCF : 2.883u 0.050s 1.795w 1 calls | JK: (A|mn) : 0.733u 0.000s 0.440w 1 calls | JK: (A|Q)^-1/2 : 0.083u 0.000s 0.055w 1 calls | JK: (Q|mn) : 0.100u 0.000s 0.063w 1 calls | HF: Form H : 0.000u 0.000s 0.005w 1 calls | HF: Form S/X : 0.000u 0.000s 0.002w 1 calls | HF: Guess : 0.283u 0.000s 0.174w 1 calls | | SAD Guess : 0.283u 0.000s 0.172w 1 calls | HF: Form G : 0.433u 0.000s 0.256w 10 calls | | JK: D : 0.000u 0.000s 0.000w 10 calls | | JK: USO2AO : 0.000u 0.000s 0.000w 10 calls | | JK: JK : 0.433u 0.000s 0.255w 10 calls | | | JK: J : 0.033u 0.000s 0.023w 10 calls | | | | JK: J1 : 0.017u 0.000s 0.012w 10 calls | | | | JK: J2 : 0.017u 0.000s 0.011w 10 calls | | | JK: K : 0.383u 0.000s 0.230w 10 calls | | | | JK: K1 : 0.350u 0.000s 0.209w 10 calls | | | | JK: K2 : 0.033u 0.000s 0.020w 10 calls | | JK: AO2USO : 0.000u 0.000s 0.000w 10 calls | HF: Form F : 0.000u 0.000s 0.000w 10 calls | HF: DIIS : 0.000u 0.000s 0.011w 10 calls | | DIISManager::add_entry : 0.000u 0.000s 0.003w 9 calls | | DIISManager::extrapolate : 0.000u 0.000s 0.003w 8 calls | | | bMatrix setup : 0.000u 0.000s 0.001w 8 calls | | | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 8 calls | | | New vector : 0.000u 0.000s 0.001w 8 calls | HF: Form C : 0.050u 0.000s 0.020w 10 calls | HF: Form D : 0.000u 0.000s 0.000w 10 calls JK: D : 0.000u 0.000s 0.000w 1 calls JK: USO2AO : 0.000u 0.000s 0.000w 1 calls JK: JK : 0.250u 0.000s 0.148w 1 calls | JK: J : 0.017u 0.000s 0.008w 1 calls | | JK: J1 : 0.000u 0.000s 0.004w 3 calls | | JK: J2 : 0.017u 0.000s 0.004w 3 calls | JK: K : 0.233u 0.000s 0.140w 1 calls | | JK: K1 : 0.217u 0.000s 0.134w 6 calls | | JK: K2 : 0.017u 0.000s 0.006w 3 calls JK: AO2USO : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT:elst : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT:exch : 0.233u 0.000s 0.148w 1 calls | JK: D : 0.000u 0.000s 0.000w 1 calls | JK: USO2AO : 0.000u 0.000s 0.000w 1 calls | JK: JK : 0.233u 0.000s 0.145w 1 calls | | JK: J : 0.000u 0.000s 0.008w 1 calls | | | JK: J1 : 0.000u 0.000s 0.004w 3 calls | | | JK: J2 : 0.000u 0.000s 0.004w 3 calls | | JK: K : 0.233u 0.000s 0.137w 1 calls | | | JK: K1 : 0.217u 0.000s 0.131w 6 calls | | | JK: K2 : 0.017u 0.000s 0.006w 3 calls | JK: AO2USO : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT:ind : 1.867u 0.000s 1.117w 1 calls | JK: D : 0.000u 0.000s 0.001w 21 calls | JK: USO2AO : 0.000u 0.000s 0.000w 21 calls | JK: JK : 1.800u 0.000s 1.094w 21 calls | | JK: J : 0.067u 0.000s 0.056w 21 calls | | | JK: J1 : 0.017u 0.000s 0.028w 23 calls | | | JK: J2 : 0.050u 0.000s 0.027w 23 calls | | JK: K : 1.717u 0.000s 1.032w 21 calls | | | JK: K1 : 1.650u 0.000s 0.989w 46 calls | | | JK: K2 : 0.067u 0.000s 0.043w 23 calls | JK: AO2USO : 0.000u 0.000s 0.000w 21 calls SAPT(DFT): Monomer A DFT : 29.233u 0.367s 17.795w 1 calls | V: Grid : 0.367u 0.000s 0.222w 1 calls | JK: (A|mn) : 0.733u 0.000s 0.444w 1 calls | JK: (A|Q)^-1/2 : 0.100u 0.000s 0.062w 1 calls | JK: (Q|mn) : 0.117u 0.000s 0.072w 1 calls | HF: Form H : 0.000u 0.000s 0.006w 1 calls | HF: Form S/X : 0.000u 0.000s 0.002w 1 calls | HF: Guess : 0.300u 0.000s 0.185w 1 calls | | SAD Guess : 0.300u 0.000s 0.183w 1 calls | HF: Form G : 26.317u 0.317s 15.958w 12 calls | | RV: Form V : 25.850u 0.317s 15.681w 12 calls | | | Properties : 15.083u 0.150s 9.231w 16752 calls | | | Functional : 5.117u 0.050s 3.014w 16752 calls | | | V_xc : 5.383u 0.100s 3.289w 16752 calls | | JK: D : 0.000u 0.000s 0.000w 12 calls | | JK: USO2AO : 0.000u 0.000s 0.000w 12 calls | | JK: JK : 0.467u 0.000s 0.275w 12 calls | | | JK: J : 0.050u 0.000s 0.029w 12 calls | | | | JK: J1 : 0.017u 0.000s 0.015w 12 calls | | | | JK: J2 : 0.033u 0.000s 0.014w 12 calls | | | JK: K : 0.417u 0.000s 0.244w 12 calls | | | | JK: K1 : 0.383u 0.000s 0.220w 12 calls | | | | JK: K2 : 0.033u 0.000s 0.023w 12 calls | | JK: AO2USO : 0.000u 0.000s 0.000w 12 calls | HF: Form F : 0.000u 0.000s 0.000w 12 calls | HF: DIIS : 0.000u 0.000s 0.015w 12 calls | | DIISManager::add_entry : 0.000u 0.000s 0.004w 11 calls | | DIISManager::extrapolate : 0.000u 0.000s 0.005w 10 calls | | | bMatrix setup : 0.000u 0.000s 0.002w 10 calls | | | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls | | | New vector : 0.000u 0.000s 0.002w 10 calls | HF: Form C : 0.033u 0.000s 0.024w 12 calls | HF: Form D : 0.000u 0.000s 0.000w 12 calls SAPT(DFT): Monomer B DFT : 28.650u 0.350s 17.421w 1 calls | V: Grid : 0.350u 0.000s 0.224w 1 calls | JK: (A|mn) : 0.700u 0.000s 0.430w 1 calls | JK: (A|Q)^-1/2 : 0.100u 0.000s 0.054w 1 calls | JK: (Q|mn) : 0.100u 0.000s 0.065w 1 calls | HF: Form H : 0.000u 0.000s 0.006w 1 calls | HF: Form S/X : 0.017u 0.000s 0.003w 1 calls | HF: Guess : 0.283u 0.000s 0.175w 1 calls | | SAD Guess : 0.283u 0.000s 0.173w 1 calls | HF: Form G : 25.750u 0.267s 15.625w 12 calls | | RV: Form V : 25.300u 0.267s 15.342w 12 calls | | | Properties : 15.583u 0.217s 8.952w 16752 calls | | | Functional : 4.600u 0.017s 2.995w 16752 calls | | | V_xc : 4.750u 0.033s 3.248w 16752 calls | | JK: D : 0.000u 0.000s 0.000w 12 calls | | JK: USO2AO : 0.000u 0.000s 0.000w 12 calls | | JK: JK : 0.450u 0.000s 0.281w 12 calls | | | JK: J : 0.067u 0.000s 0.031w 12 calls | | | | JK: J1 : 0.050u 0.000s 0.015w 12 calls | | | | JK: J2 : 0.017u 0.000s 0.015w 12 calls | | | JK: K : 0.383u 0.000s 0.247w 12 calls | | | | JK: K1 : 0.383u 0.000s 0.223w 12 calls | | | | JK: K2 : 0.000u 0.000s 0.024w 12 calls | | JK: AO2USO : 0.000u 0.000s 0.000w 12 calls | HF: Form F : 0.000u 0.000s 0.000w 12 calls | HF: DIIS : 0.033u 0.000s 0.014w 12 calls | | DIISManager::add_entry : 0.000u 0.000s 0.004w 11 calls | | DIISManager::extrapolate : 0.017u 0.000s 0.004w 10 calls | | | bMatrix setup : 0.000u 0.000s 0.002w 10 calls | | | bMatrix pseudoinverse : 0.017u 0.000s 0.001w 10 calls | | | New vector : 0.000u 0.000s 0.001w 10 calls | HF: Form C : 0.033u 0.000s 0.023w 12 calls | HF: Form D : 0.000u 0.000s 0.000w 12 calls SAPT(DFT):SAPT(DFT):JK : 0.250u 0.000s 0.149w 1 calls | JK: D : 0.000u 0.000s 0.000w 1 calls | JK: USO2AO : 0.000u 0.000s 0.000w 1 calls | JK: JK : 0.217u 0.000s 0.124w 1 calls | | JK: J : 0.017u 0.000s 0.008w 1 calls | | | JK: J1 : 0.000u 0.000s 0.004w 3 calls | | | JK: J2 : 0.017u 0.000s 0.004w 3 calls | | JK: K : 0.200u 0.000s 0.116w 1 calls | | | JK: K1 : 0.200u 0.000s 0.110w 6 calls | | | JK: K2 : 0.000u 0.000s 0.006w 3 calls | JK: AO2USO : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT(DFT):elst : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT(DFT):exch : 0.200u 0.000s 0.126w 1 calls | JK: D : 0.000u 0.000s 0.000w 1 calls | JK: USO2AO : 0.000u 0.000s 0.000w 1 calls | JK: JK : 0.200u 0.000s 0.123w 1 calls | | JK: J : 0.017u 0.000s 0.007w 1 calls | | | JK: J1 : 0.000u 0.000s 0.003w 3 calls | | | JK: J2 : 0.017u 0.000s 0.003w 3 calls | | JK: K : 0.183u 0.000s 0.116w 1 calls | | | JK: K1 : 0.183u 0.000s 0.110w 6 calls | | | JK: K2 : 0.000u 0.000s 0.005w 3 calls | JK: AO2USO : 0.000u 0.000s 0.000w 1 calls SAPT(DFT):SAPT(DFT):ind : 45.583u 0.533s 27.664w 1 calls | JK: D : 0.000u 0.000s 0.001w 17 calls | JK: USO2AO : 0.000u 0.000s 0.000w 17 calls | JK: JK : 1.383u 0.000s 0.815w 17 calls | | JK: J : 0.150u 0.000s 0.049w 17 calls | | | JK: J1 : 0.017u 0.000s 0.024w 19 calls | | | JK: J2 : 0.133u 0.000s 0.023w 19 calls | | JK: K : 1.217u 0.000s 0.760w 17 calls | | | JK: K1 : 1.133u 0.000s 0.723w 38 calls | | | JK: K2 : 0.083u 0.000s 0.036w 19 calls | JK: AO2USO : 0.000u 0.000s 0.000w 17 calls | RV: Form Vx : 44.150u 0.533s 26.828w 16 calls | | Properties : 20.333u 0.350s 12.087w 22336 calls | | Functional : 7.050u 0.050s 4.517w 22336 calls | | Derivative Properties : 9.050u 0.050s 5.407w 22336 calls | | V_XCd : 6.933u 0.067s 4.389w 22336 calls SAPT(DFT):SAPT(DFT):disp : 5.000u 0.167s 3.141w 1 calls | DFH: initialize() : 0.583u 0.000s 0.350w 1 calls | | DFH: sparsity prep : 0.033u 0.000s 0.024w 1 calls | | DFH: AO Construction : 0.533u 0.000s 0.313w 1 calls | DFH: transform() : 0.117u 0.017s 0.075w 1 calls | | DFH: Total Workflow : 0.017u 0.000s 0.014w 4 calls | | | DFH: Total Transform : 0.017u 0.000s 0.014w 4 calls | | | | DFH: 1st Contraction : 0.000u 0.000s 0.009w 2 calls | | | | DFH: 2nd Contraction : 0.017u 0.000s 0.005w 2 calls | | DFH: MO to disk : 0.000u 0.000s 0.001w 2 calls | | DFH: Direct Contractions : 0.083u 0.017s 0.046w 1 calls | | | DFH: Total Workflow : 0.017u 0.000s 0.007w 2 calls | DF Integrals : 0.767u 0.083s 0.514w 1 calls | W Integrals : 0.000u 0.000s 0.001w 1 calls | Exch-Disp20 N^5 : 0.033u 0.033s 0.043w 1 calls | Exch-Disp20 N^4 : 0.267u 0.033s 0.178w 1 calls ***********************************************************