Scratch directory: /tmp/ Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:01 2022 => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.000000000000 -0.000000000000 0.067840798134 15.994914619570 H 0.783036791498 -0.000000000000 -0.538341348574 1.007825032230 H -0.783036791498 0.000000000000 -0.538341348501 1.007825032230 Running in c1 symmetry. Rotational constants: A = 25.62834 B = 13.64008 C = 8.90213 [cm^-1] Rotational constants: A = 768318.31008 B = 408919.41071 C = 266879.20804 [MHz] Nuclear repulsion = 8.888064023502185 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.3521451183E-02. Reciprocal condition number of the overlap matrix is 5.1132790595E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 19 19 ------------------------- Total 19 19 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.47440519482180 -7.54744e+01 0.00000e+00 @DF-RHF iter 1: -75.93449645103126 -4.60091e-01 2.14675e-02 DIIS @DF-RHF iter 2: -75.98668200708329 -5.21856e-02 1.29784e-02 DIIS @DF-RHF iter 3: -76.00672749579428 -2.00455e-02 1.15767e-03 DIIS @DF-RHF iter 4: -76.00712142622211 -3.93930e-04 2.91992e-04 DIIS @DF-RHF iter 5: -76.00714601478741 -2.45886e-05 5.26230e-05 DIIS @DF-RHF iter 6: -76.00714715224532 -1.13746e-06 7.94737e-06 DIIS @DF-RHF iter 7: -76.00714718070776 -2.84624e-08 1.45965e-06 DIIS @DF-RHF iter 8: -76.00714718177554 -1.06778e-09 3.12615e-07 DIIS @DF-RHF iter 9: -76.00714718182707 -5.15286e-11 4.48080e-08 DIIS @DF-RHF iter 10: -76.00714718182775 -6.82121e-13 5.21932e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.566787 2A -1.325418 3A -0.689182 4A -0.564944 5A -0.495793 Virtual: 6A 0.203375 7A 0.294949 8A 1.008355 9A 1.111478 10A 1.150990 11A 1.167868 12A 1.371447 13A 1.432291 14A 2.028992 15A 2.042165 16A 2.074141 17A 2.582358 18A 2.889820 19A 3.953486 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.00714718182775 => Energetics <= Nuclear Repulsion Energy = 8.8880640235021851 One-Electron Energy = -122.5061763076162578 Two-Electron Energy = 37.6109651022863218 Total Energy = -76.0071471818277473 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -1.0090 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.1231 Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.8860 Total: 0.8860 Dipole Moment: [D] X: -0.0000 Y: 0.0000 Z: -2.2519 Total: 2.2519 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.34 seconds = 0.01 minutes system time = 0.03 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.34 seconds = 0.01 minutes system time = 0.03 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -0.000000000000 0.067840798134 15.994914619570 H 0.783036791498 -0.000000000000 -0.538341348574 1.007825032230 H -0.783036791498 0.000000000000 -0.538341348501 1.007825032230 Nuclear repulsion = 8.888064023502185 ==> Basis Set <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000037 0.000000000000 0.050495535789 2 0.033636654468 -0.000000000000 -0.025247767910 3 -0.033636654431 -0.000000000000 -0.025247767879 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.05 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.39 seconds = 0.01 minutes system time = 0.04 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 ---Fragment 1 Bond Connectivity--- 1 : 2 3 2 : 1 3 : 1 ---Fragment 1 Geometry and Gradient--- O 0.0000000000 -0.0000000000 0.1282005286 H 1.4797250821 -0.0000000000 -1.0173177108 H -1.4797250821 0.0000000000 -1.0173177107 -0.0000000000 0.0000000000 0.0504955358 0.0336366545 -0.0000000000 -0.0252477679 -0.0336366544 -0.0000000000 -0.0252477679 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.871309 0.990254 R(1,3) = 1.871309 0.990254 B(2,1,3) = 1.824044 104.510039 Current energy : -76.0071471818 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.11880 Projected energy change by RFO approximation: -0.0104297019 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.990254 -0.346466 -0.044374 0.945880 2 R(1,3) = 0.990254 -0.346466 -0.044374 0.945880 3 B(2,1,3) = 104.510039 -0.000089 -0.401831 104.108207 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -76.00714718 -7.60e+01 4.21e-02 3.43e-02 o 8.39e-02 6.86e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O 0.0000000000 -0.0000000000 0.0514778023 H 0.7459130141 -0.0000000000 -0.5301598487 H -0.7459130142 0.0000000000 -0.5301598486 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: O 0.000000000003 -0.000000000000 0.065093904264 H 0.745913017063 -0.000000000000 -0.516543749020 H -0.745913017117 0.000000000000 -0.516543748966 Scratch directory: /tmp/ Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000003 -0.000000000000 0.065093904264 15.994914619570 H 0.745913017063 -0.000000000000 -0.516543749020 1.007825032230 H -0.745913017117 0.000000000000 -0.516543748966 1.007825032230 Running in c1 symmetry. Rotational constants: A = 27.83696 B = 15.03159 C = 9.76086 [cm^-1] Rotational constants: A = 834530.93257 B = 450635.79963 C = 292623.13184 [MHz] Nuclear repulsion = 9.305998270368566 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs Reading orbitals from file /tmp/H2O_opt.default.71.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.1866197377E-02. Reciprocal condition number of the overlap matrix is 4.6484564919E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 19 19 5 5 5 0 ------------------------------------------------------- Total 19 19 5 5 5 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.05602195422510 -7.60560e+01 5.10172e-03 @DF-RHF iter 1: -76.01053606805186 4.54859e-02 7.17417e-04 DIIS @DF-RHF iter 2: -76.01064495946140 -1.08891e-04 1.57419e-04 DIIS @DF-RHF iter 3: -76.01065379315619 -8.83369e-06 5.37252e-05 DIIS @DF-RHF iter 4: -76.01065517346426 -1.38031e-06 1.13196e-05 DIIS @DF-RHF iter 5: -76.01065522568472 -5.22205e-08 5.26860e-06 DIIS @DF-RHF iter 6: -76.01065523182609 -6.14138e-09 9.33313e-07 DIIS @DF-RHF iter 7: -76.01065523216002 -3.33927e-10 1.37189e-07 DIIS @DF-RHF iter 8: -76.01065523216779 -7.77334e-12 1.85390e-08 DIIS @DF-RHF iter 9: -76.01065523216789 -9.94760e-14 1.70909e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.558368 2A -1.348140 3A -0.712436 4A -0.573949 5A -0.498871 Virtual: 6A 0.213078 7A 0.307172 8A 1.025847 9A 1.134536 10A 1.167668 11A 1.185816 12A 1.384570 13A 1.436309 14A 2.016671 15A 2.031900 16A 2.066036 17A 2.636877 18A 2.967002 19A 3.975810 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.01065523216789 => Energetics <= Nuclear Repulsion Energy = 9.3059982703685655 One-Electron Energy = -123.2497778817011778 Two-Electron Energy = 37.9331243791647239 Total Energy = -76.0106552321678919 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.9682 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0939 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.8742 Total: 0.8742 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -2.2221 Total: 2.2221 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.21 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.61 seconds = 0.01 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000003 -0.000000000000 0.065093904264 15.994914619570 H 0.745913017063 -0.000000000000 -0.516543749020 1.007825032230 H -0.745913017117 0.000000000000 -0.516543748966 1.007825032230 Nuclear repulsion = 9.305998270368566 ==> Basis Set <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000024 0.000000000000 0.001410953982 2 -0.003530034610 -0.000000000000 -0.000705476983 3 0.003530034585 -0.000000000000 -0.000705476999 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.05 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.66 seconds = 0.01 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O 0.0000000000 -0.0000000000 0.1230096515 H 1.4095713157 -0.0000000000 -0.9761262175 H -1.4095713158 0.0000000000 -0.9761262174 0.0000000000 0.0000000000 0.0014109540 -0.0035300346 -0.0000000000 -0.0007054770 0.0035300346 -0.0000000000 -0.0007054770 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.787454 0.945880 R(1,3) = 1.787454 0.945880 B(2,1,3) = 1.817031 104.108207 Current energy : -76.0106552322 Energy change for the previous step: Projected : -0.0104297019 Actual : -0.0035080503 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02884 Projected energy change by RFO approximation: -0.0002155869 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.945880 0.019361 0.001523 0.947403 2 R(1,3) = 0.945880 0.019361 0.001523 0.947403 3 B(2,1,3) = 104.108207 0.000371 1.635796 105.744003 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -76.01065523 -3.51e-03 4.87e-03 3.41e-03 o 2.86e-02 1.67e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0000000000 -0.0000000000 0.0585688503 H 0.7553538344 -0.0000000000 -0.5132812202 H -0.7553538345 0.0000000000 -0.5132812201 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: O 0.000000000002 -0.000000000000 0.063998528429 H 0.755353837421 -0.000000000000 -0.507851544327 H -0.755353837446 0.000000000000 -0.507851544264 Scratch directory: /tmp/ Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000002 -0.000000000000 0.063998528429 15.994914619570 H 0.755353837421 -0.000000000000 -0.507851544327 1.007825032230 H -0.755353837446 0.000000000000 -0.507851544264 1.007825032230 Running in c1 symmetry. Rotational constants: A = 28.79800 B = 14.65819 C = 9.71384 [cm^-1] Rotational constants: A = 863342.46801 B = 439441.61567 C = 291213.72741 [MHz] Nuclear repulsion = 9.287175820951669 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs Reading orbitals from file /tmp/H2O_opt.default.71.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.1935314440E-02. Reciprocal condition number of the overlap matrix is 4.6725751597E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 19 19 5 5 5 0 ------------------------------------------------------- Total 19 19 5 5 5 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.00932779298758 -7.60093e+01 4.47701e-04 @DF-RHF iter 1: -76.01071695484175 -1.38916e-03 8.93241e-05 DIIS @DF-RHF iter 2: -76.01071853865963 -1.58382e-06 3.82835e-05 DIIS @DF-RHF iter 3: -76.01071882367836 -2.85019e-07 1.56363e-05 DIIS @DF-RHF iter 4: -76.01071890026626 -7.65879e-08 2.62193e-06 DIIS @DF-RHF iter 5: -76.01071890431952 -4.05326e-09 2.43669e-07 DIIS @DF-RHF iter 6: -76.01071890434680 -2.72848e-11 2.66431e-08 DIIS @DF-RHF iter 7: -76.01071890434700 -1.98952e-13 3.80553e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.557747 2A -1.345876 3A -0.714676 4A -0.570263 5A -0.498095 Virtual: 6A 0.213041 7A 0.306874 8A 1.032907 9A 1.133198 10A 1.168135 11A 1.177503 12A 1.385380 13A 1.430406 14A 2.021968 15A 2.030934 16A 2.068264 17A 2.636300 18A 2.966100 19A 3.978162 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.01071890434700 => Energetics <= Nuclear Repulsion Energy = 9.2871758209516688 One-Electron Energy = -123.2224767930902942 Two-Electron Energy = 37.9245820677916115 Total Energy = -76.0107189043470157 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.9519 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0884 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.8635 Total: 0.8635 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -2.1948 Total: 2.1948 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.18 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.86 seconds = 0.01 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000002 -0.000000000000 0.063998528429 15.994914619570 H 0.755353837421 -0.000000000000 -0.507851544327 1.007825032230 H -0.755353837446 0.000000000000 -0.507851544264 1.007825032230 Nuclear repulsion = 9.287175820951669 ==> Basis Set <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000025 -0.000000000000 -0.000453389798 2 0.000453887804 0.000000000000 0.000226694903 3 -0.000453887828 0.000000000000 0.000226694895 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.04 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.90 seconds = 0.02 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O 0.0000000000 -0.0000000000 0.1209396912 H 1.4274118805 -0.0000000000 -0.9597003312 H -1.4274118806 0.0000000000 -0.9597003310 0.0000000000 -0.0000000000 -0.0004533898 0.0004538878 0.0000000000 0.0002266949 -0.0004538878 0.0000000000 0.0002266949 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.790332 0.947403 R(1,3) = 1.790332 0.947403 B(2,1,3) = 1.845581 105.744003 Current energy : -76.0107189043 Energy change for the previous step: Projected : -0.0002155869 Actual : -0.0000636722 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00420 Projected energy change by RFO approximation: -0.0000047048 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.947403 -0.001854 -0.000110 0.947293 2 R(1,3) = 0.947403 -0.001854 -0.000110 0.947293 3 B(2,1,3) = 105.744003 -0.000062 -0.240308 105.503696 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -76.01071890 -6.37e-05 8.14e-04 5.05e-04 o 4.19e-03 2.43e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0000000000 -0.0000000000 0.0650092624 H 0.7540652659 -0.0000000000 -0.5083569095 H -0.7540652659 0.0000000000 -0.5083569094 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: O 0.000000000000 -0.000000000000 0.064168202725 H 0.754065268877 -0.000000000000 -0.509197971435 H -0.754065268877 0.000000000000 -0.509197971365 Scratch directory: /tmp/ Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -0.000000000000 0.064168202725 15.994914619570 H 0.754065268877 -0.000000000000 -0.509197971435 1.007825032230 H -0.754065268877 0.000000000000 -0.509197971365 1.007825032230 Running in c1 symmetry. Rotational constants: A = 28.64591 B = 14.70833 C = 9.71839 [cm^-1] Rotational constants: A = 858782.78430 B = 440944.75998 C = 291350.11439 [MHz] Nuclear repulsion = 9.288813693812973 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs Reading orbitals from file /tmp/H2O_opt.default.71.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.1929055452E-02. Reciprocal condition number of the overlap matrix is 4.6701309350E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 19 19 5 5 5 0 ------------------------------------------------------- Total 19 19 5 5 5 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.01081484037041 -7.60108e+01 6.14816e-05 @DF-RHF iter 1: -76.01072061079790 9.42296e-05 1.35729e-05 DIIS @DF-RHF iter 2: -76.01072064795865 -3.71607e-08 5.82898e-06 DIIS @DF-RHF iter 3: -76.01072065484408 -6.88543e-09 2.42892e-06 DIIS @DF-RHF iter 4: -76.01072065676169 -1.91761e-09 3.81260e-07 DIIS @DF-RHF iter 5: -76.01072065684785 -8.61604e-11 2.96749e-08 DIIS @DF-RHF iter 6: -76.01072065684819 -3.41061e-13 2.46231e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.557862 2A -1.346146 3A -0.714289 4A -0.570783 5A -0.498202 Virtual: 6A 0.213027 7A 0.306888 8A 1.031796 9A 1.133452 10A 1.168066 11A 1.178546 12A 1.385216 13A 1.431246 14A 2.021216 15A 2.031102 16A 2.067958 17A 2.636165 18A 2.966121 19A 3.977762 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.01072065684819 => Energetics <= Nuclear Repulsion Energy = 9.2888136938129726 One-Electron Energy = -123.2245054290746964 Two-Electron Energy = 37.9249710784135274 Total Energy = -76.0107206568482070 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.9544 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0893 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.8651 Total: 0.8651 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -2.1990 Total: 2.1990 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:02 2022 Module time: user time = 0.16 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.08 seconds = 0.02 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:02 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -0.000000000000 0.064168202725 15.994914619570 H 0.754065268877 -0.000000000000 -0.509197971435 1.007825032230 H -0.754065268877 0.000000000000 -0.509197971365 1.007825032230 Nuclear repulsion = 9.288813693812973 ==> Basis Set <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000039 -0.000000000000 -0.000024987234 2 -0.000015790426 0.000000000000 0.000012493602 3 0.000015790466 -0.000000000000 0.000012493632 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:03 2022 Module time: user time = 0.04 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.12 seconds = 0.02 minutes system time = 0.08 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O 0.0000000000 -0.0000000000 0.1212603291 H 1.4249768389 -0.0000000000 -0.9622447097 H -1.4249768389 0.0000000000 -0.9622447095 -0.0000000000 -0.0000000000 -0.0000249872 -0.0000157904 0.0000000000 0.0000124936 0.0000157905 -0.0000000000 0.0000124936 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.790124 0.947293 R(1,3) = 1.790124 0.947293 B(2,1,3) = 1.841387 105.503696 Current energy : -76.0107206568 Energy change for the previous step: Projected : -0.0000047048 Actual : -0.0000017525 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00006 Projected energy change by RFO approximation: -0.0000000016 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.947293 0.000166 0.000020 0.947313 2 R(1,3) = 0.947293 0.000166 0.000020 0.947313 3 B(2,1,3) = 105.503696 -0.000000 -0.001057 105.502639 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -76.01072066 -1.75e-06 2.01e-05 * 1.64e-05 o 3.87e-05 * 3.34e-05 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 4 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -76.007147181828 -76.007147181828 0.04205333 0.03434306 0.08385550 0.06858736 ~ 2 -76.010655232168 -0.003508050340 0.00487441 0.00340609 0.02855003 0.01665001 ~ 3 -76.010718904347 -0.000063672179 0.00081408 0.00050465 0.00419416 0.00242746 ~ 4 -76.010720656848 -0.000001752501 0.00002013 0.00001644 0.00003874 0.00003337 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -76.0107206568482 Final (previous) structure: Cartesian Geometry (in Angstrom) O 0.0000000000 -0.0000000000 0.0641682025 H 0.7540652659 -0.0000000000 -0.5091979694 H -0.7540652659 0.0000000000 -0.5091979694 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: O 0.000000000000 -0.000000000000 0.064168202725 H 0.754065268877 -0.000000000000 -0.509197971435 H -0.754065268877 0.000000000000 -0.509197971365 Removing binary optimization data file. Cleaning optimization helper files.