diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml index 09b92e53..8e382031 100644 --- a/.github/workflows/pytest.yaml +++ b/.github/workflows/pytest.yaml @@ -38,7 +38,7 @@ jobs: run: | pip install -v . - - name: Run pytest + - name: Run pytest default tests uses: pavelzw/pytest-action@v2 with: verbose: true @@ -46,3 +46,13 @@ jobs: job-summary: true click-to-expand: true report-title: 'Test Report' + + - name: Run pytest Dev Tests + uses: pavelzw/pytest-action@v2 + with: + verbose: true + emoji: true + job-summary: true + click-to-expand: true + report-title: 'Dev Test Report' + pytest-args: '-m dev' \ No newline at end of file diff --git a/atomdb/datasets/gaussian/__init__.py b/atomdb/datasets/gaussian/__init__.py index 318a4e5f..23199dc8 100644 --- a/atomdb/datasets/gaussian/__init__.py +++ b/atomdb/datasets/gaussian/__init__.py @@ -22,10 +22,11 @@ from gbasis.wrappers import from_iodata from gbasis.evals.density import evaluate_density as eval_dens -from gbasis.evals.density import evaluate_deriv_density as eval_d_dens +from gbasis.evals.density import evaluate_density_gradient +from gbasis.evals.density import evaluate_density_hessian from gbasis.evals.density import evaluate_posdef_kinetic_energy_density as eval_pd_ked -from gbasis.evals.density import evaluate_basis from gbasis.evals.eval_deriv import evaluate_deriv_basis +from gbasis.evals.eval import evaluate_basis from grid.onedgrid import UniformInteger from grid.rtransform import ExpRTransform @@ -61,6 +62,31 @@ def _load_fchk(n_atom, element, n_elec, multi, basis_name, data_path): + r"""Load Gaussian fchk file and return the iodata object + + This function finds the fchk file in the data directory corresponding to the given parameters, + loads it and returns the iodata object. + + Parameters + ---------- + n_atom : int + Atomic number + element : str + Chemical symbol of the species + n_elec : int + Number of electrons + multi : int + Multiplicity + basis_name : str + Basis set name + data_path : str + Path to the data directory + + Returns + ------- + iodata : iodata.IOData + Iodata object containing the data from the fchk file + """ bname = basis_name.lower().replace("-", "").replace("*", "p").replace("+", "d") prefix = f"atom_{str(n_atom).zfill(3)}_{element}" tag = f"N{str(n_elec).zfill(2)}_M{multi}" @@ -96,6 +122,178 @@ def eval_orbs_density(one_density_matrix, orb_eval): return density +def eval_orbs_radial_d_density(one_density_matrix, basis, points, transform=None): + """Compute the radial derivative of the density orbital components. + + For a set of points, compute the radial derivative of the density component for each orbital + given the basis set and the basis transformation matrix. + + Parameters + ---------- + one_density_matrix : np.ndarray(K_orb, K_orb) + One-electron density matrix in terms of the given basis set. + basis : gbasis.basis.Basis + Basis set used to evaluate the radial derivative of the density + points : np.ndarray(N, 3) + Cartesian coordinates of the points in space (in atomic units) where the derivatives + are evaluated. + Rows correspond to the points and columns correspond to the :math:`x, y, \text{and} z` + components. + + Returns + ------- + radial_orb_d_dens : np.ndarray(K, N) + Radial derivative of the density at the set of points for each orbital component. + """ + # compute the basis values for the points output shape (K, N) + basis_val = evaluate_basis(basis, points, transform=transform) + + # compute unitary vectors for the directions of the points + unitvect_pts = points / np.linalg.norm(points, axis=1)[:, None] + + # array to store the radial derivative of the density (orbital components) + output = np.zeros_like(basis_val) + + # orders for the cartesian directions + orders_one = np.array(([1, 0, 0], [0, 1, 0], [0, 0, 1])) + + # for each cartesian direction + for ind, orders in enumerate(orders_one): + # compute the derivative of each orbital for the cartesian direction + deriv_comp = evaluate_deriv_basis(basis, points, orders, transform) + # compute matrix product of 1RDM and d|phi_i|^2/dx(or y or z) for each point + density = 2 * one_density_matrix @ basis_val * deriv_comp + # project derivative components to the radial component + density *= unitvect_pts[:, ind] + + output += density + return output + + +def eval_orbs_radial_dd_density(one_density_matrix, basis, points, transform=None): + """Compute the radial second derivative of the density orbital components. + + For a set of points, compute the radial second derivative of the density component for each + orbital given the basis set and the basis transformation matrix. + + Parameters + ---------- + one_density_matrix : np.ndarray(K_orb, K_orb) + One-electron density matrix in terms of the given basis set. + basis : gbasis.basis.Basis + Basis set used to evaluate the radial derivative of the density + points : np.ndarray(N, 3) + Cartesian coordinates of the points in space (in atomic units) where the derivatives + are evaluated. + Rows correspond to the points and columns correspond to the :math:`x, y, \text{and} z` + components. + + Returns + ------- + radial_dd_orb_dens : np.ndarray(K, N) + Radial second derivative of the density at the set of points for each orbital component. + """ + # compute unitary vectors for the directions of the points + unitvect_pts = points / np.linalg.norm(points, axis=1)[:, None] + + # compute the basis values for the points output shape (K, N) + orb_val = evaluate_basis(basis, points, transform=transform) + + # compute first order derivatives of the basis for the points + orb_d_x = evaluate_deriv_basis(basis, points, np.array([1, 0, 0]), transform) + orb_d_y = evaluate_deriv_basis(basis, points, np.array([0, 1, 0]), transform) + orb_d_z = evaluate_deriv_basis(basis, points, np.array([0, 0, 1]), transform) + + # assemble the gradient of basis functions for the points + orb_1d = np.array([orb_d_x, orb_d_y, orb_d_z]) + + # array to store the radial second derivative of the orbital components of density, shape (K, N) + output = np.zeros((one_density_matrix.shape[0], points.shape[0])) + + # for each distinct element of the Hessian + for i in range(3): + for j in range(i + 1): + # cartesian orders for the hessian element [i, j] + hess_order = np.array([0, 0, 0]) + hess_order[i] += 1 + hess_order[j] += 1 + + # derivative of the basis for the points with order hess_order + orb_dd_ij = evaluate_deriv_basis(basis, points, hess_order, transform) + + # compute hessian of orbital contributions to the density + # 2 * (dphi/di * 1RDM @ dphi/dj + phi * 1RDM @ Hij) + dd_rho_orb_ij = 2 * ( + np.einsum("il,ij,jl -> jl", orb_dd_ij, one_density_matrix, orb_val) + + np.einsum("il,ij,jl -> jl", orb_1d[i], one_density_matrix, orb_1d[j]) + ) + + # project the hessian of the orbital contributions to the density to the radial component + increment = np.einsum( + "i,ji,i -> ji", unitvect_pts[:, i], dd_rho_orb_ij, unitvect_pts[:, j] + ) + # add the contribution to the output + output += increment + # if element not in the diagonal, add the symmetric contribution + if i != j: + output += increment + return output + + +def eval_radial_d_density(one_density_matrix, basis, points): + """Compute the radial derivative of the density. + + For a set of points, compute the radial derivative of the density + given the one-electron density matrix and the basis set. + + Parameters + ---------- + one_density_matrix : np.ndarray(K_orb, K_orb) + One-electron density matrix (1DM) from K orbitals + basis : gbasis.basis.Basis + Basis set used to evaluate the radial derivative of the density + points : np.ndarray(N, 3) + Set of points where the radial derivative of the density is evaluated + + Returns + ------- + radial_d_density : np.ndarray(N) + Radial derivative of the density at the set of points + """ + rho_grad = evaluate_density_gradient(one_density_matrix, basis, points) + # compute unitary vectors for the directions of the points + unitvect_pts = points / np.linalg.norm(points, axis=1)[:, None] + # compute the radial derivative of the density + return np.einsum("ij,ij->i", unitvect_pts, rho_grad) + + +def eval_radial_dd_density(one_density_matrix, basis, points): + """Compute the radial derivative of the density. + + For a set of points, compute the radial derivative of the density + given the one-electron density matrix and the basis set. + + Parameters + ---------- + one_density_matrix : np.ndarray(K_orb, K_orb) + One-electron density matrix (1DM) from K orbitals + basis : gbasis.basis.Basis + Basis set used to evaluate the radial derivative of the density + points : np.ndarray(N, 3) + Set of points where the radial derivative of the density is evaluated + + Returns + ------- + radial_dd_density : np.ndarray(N) + Radial derivative of the density at the set of points + """ + rho_hess = evaluate_density_hessian(one_density_matrix, basis, points) + # compute unitary vectors for the directions of the points + unitvect_pts = points / np.linalg.norm(points, axis=1)[:, None] + # compute the radial second derivative of the density + return np.einsum("ij,ijk,ik->i", unitvect_pts, rho_hess, unitvect_pts) + + def eval_orb_ked(one_density_matrix, basis, points, transform=None, coord_type="spherical"): "Adapted from Gbasis" orbt_ked = 0 @@ -157,6 +355,8 @@ def run(elem, charge, mult, nexc, dataset, datapath): orb_dens_dn = eval_orbs_density(dm1_dn, orb_eval) dens_tot = eval_dens(dm1_tot, obasis, atgrid.points, coord_type=coord_types, transform=None) + # compute radial derivatives of the density + # Compute kinetic energy density orb_ked_up = eval_orb_ked(dm1_up, obasis, atgrid.points, transform=None, coord_type=coord_types) orb_ked_dn = eval_orb_ked(dm1_dn, obasis, atgrid.points, transform=None, coord_type=coord_types) diff --git a/atomdb/test/data/gaussian/atom_001_H_N02_M1_uhf_def2svpd_g09.fchk b/atomdb/test/data/gaussian/atom_001_H_N02_M1_uhf_def2svpd_g09.fchk new file mode 100644 index 00000000..cb1c4dd0 --- /dev/null +++ b/atomdb/test/data/gaussian/atom_001_H_N02_M1_uhf_def2svpd_g09.fchk @@ -0,0 +1,235 @@ +001_H_N02_M1 uhf/def2-svpd stable=opt +Stability UHF Gen +Number of atoms I 1 +Info1-9 I N= 9 + 27 22 0 0 0 111 + 7 1 2 +Charge I -1 +Multiplicity I 1 +Number of electrons I 2 +Number of alpha electrons I 1 +Number of beta electrons I 1 +Number of basis functions I 8 +Number of independent functions I 8 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 1 + 1 +Nuclear charges R N= 1 + 1.00000000E+00 +Current cartesian coordinates R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Force Field I 0 +Int Atom Types I N= 1 + 0 +MM charges R N= 1 + 0.00000000E+00 +Integer atomic weights I N= 1 + 1 +Real atomic weights R N= 1 + 1.00782504E+00 +Atom fragment info I N= 1 + 0 +Atom residue num I N= 1 + 0 +Nuclear spins I N= 1 + 1 +Nuclear ZEff R N= 1 + -1.00000000E+00 +Nuclear ZNuc R N= 1 + 1.00000000E+00 +Nuclear QMom R N= 1 + 0.00000000E+00 +Nuclear GFac R N= 1 + 2.79284600E+00 +MicOpt I N= 1 + -1 +Number of contracted shells I 4 +Number of primitive shells I 6 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 4 + 0 0 1 1 +Number of primitives per shell I N= 4 + 3 1 1 1 +Shell to atom map I N= 4 + 1 1 1 1 +Primitive exponents R N= 6 + 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 + 1.17040991E-01 +Contraction coefficients R N= 6 + 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 +Coordinates of each shell R N= 12 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +Constraint Structure R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 1 0 0 0 2 1 + 0 0 0 0 0 -1 + 5 0 0 0 0 0 + 0 0 0 0 0 0 + 1 1 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 0 0 0 + 0 0 4 41 0 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 41 +RLSW R N= 41 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 +MxBond I 1 +NBond I N= 1 + 0 +IBond I N= 1 + 0 +RBond R N= 1 + 0.00000000E+00 +Virial Ratio R 1.744646299044724E+00 +SCF Energy R -4.488608733202805E-01 +Total Energy R -4.488608733202805E-01 +S**2 R 2.220446049250313E-16 +S**2 after annihilation R -8.881784197001252E-16 +RMS Density R 1.009988243913220E-12 +External E-field R N= 35 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +IOpCl I 1 +IROHF I 0 +Alpha Orbital Energies R N= 8 + 2.20596541E-02 5.49371549E-01 5.49371549E-01 5.49371549E-01 1.05780043E+00 + 2.32708794E+00 2.32708794E+00 2.32708794E+00 +Beta Orbital Energies R N= 8 + 2.20596541E-02 5.49371549E-01 5.49371549E-01 5.49371549E-01 1.05780043E+00 + 2.32708794E+00 2.32708794E+00 2.32708794E+00 +Alpha MO coefficients R N= 64 + 3.22373580E-01 7.51252445E-01 -5.32594230E-17 1.90133931E-16 1.86462420E-17 + -2.94249452E-16 1.25586129E-15 1.12154979E-16 2.36400046E-16 -3.30523300E-16 + -1.21443173E-02 -7.56126005E-04 -3.07949579E-02 3.71011880E-01 2.30998353E-02 + 9.40793535E-01 -2.89410876E-16 8.31236893E-17 -2.88862178E-02 -1.12183899E-02 + 1.16670369E-02 8.82481055E-01 3.42724570E-01 -3.56430847E-01 -1.17325447E-15 + -1.12356085E-15 1.06998869E-02 -3.11442066E-02 -3.45491227E-03 -3.26884176E-01 + 9.51463167E-01 1.05548419E-01 1.33384406E+00 -1.14833987E+00 2.53378765E-16 + -2.15877228E-19 2.02853152E-17 -1.21253662E-16 8.21634590E-16 -4.49382355E-16 + -6.48146990E-16 6.11498665E-16 9.96887550E-01 1.01920900E-01 3.83784533E-01 + -3.34035830E-01 -3.41515273E-02 -1.28598040E-01 8.48515053E-17 -4.67721034E-16 + -3.84921645E-01 5.02784284E-01 8.66317792E-01 1.28979062E-01 -1.68472327E-01 + -2.90284679E-01 -2.86874958E-16 -2.70663231E-16 9.75385297E-02 9.42487835E-01 + -5.03652798E-01 -3.26830882E-02 -3.15807642E-01 1.68763348E-01 +Beta MO coefficients R N= 64 + 3.22373580E-01 7.51252445E-01 -5.32594230E-17 1.90133931E-16 1.86462420E-17 + -2.94249452E-16 1.25586129E-15 1.12154979E-16 2.36400046E-16 -3.30523300E-16 + -1.21443173E-02 -7.56126005E-04 -3.07949579E-02 3.71011880E-01 2.30998353E-02 + 9.40793535E-01 -2.89410876E-16 8.31236893E-17 -2.88862178E-02 -1.12183899E-02 + 1.16670369E-02 8.82481055E-01 3.42724570E-01 -3.56430847E-01 -1.17325447E-15 + -1.12356085E-15 1.06998869E-02 -3.11442066E-02 -3.45491227E-03 -3.26884176E-01 + 9.51463167E-01 1.05548419E-01 1.33384406E+00 -1.14833987E+00 2.53378765E-16 + -2.15877228E-19 2.02853152E-17 -1.21253662E-16 8.21634590E-16 -4.49382355E-16 + -6.48146990E-16 6.11498665E-16 9.96887550E-01 1.01920900E-01 3.83784533E-01 + -3.34035830E-01 -3.41515273E-02 -1.28598040E-01 8.48515053E-17 -4.67721034E-16 + -3.84921645E-01 5.02784284E-01 8.66317792E-01 1.28979062E-01 -1.68472327E-01 + -2.90284679E-01 -2.86874958E-16 -2.70663231E-16 9.75385297E-02 9.42487835E-01 + -5.03652798E-01 -3.26830882E-02 -3.15807642E-01 1.68763348E-01 +Total SCF Density R N= 36 + 2.07849450E-01 4.84367880E-01 1.12876047E+00 -3.43388617E-17 -8.00225435E-17 + 5.67313228E-33 1.22588312E-16 2.85677160E-16 -2.02528469E-32 7.23018231E-32 + 1.20221115E-17 2.80160697E-17 -1.98617618E-33 7.09056655E-33 6.95364678E-34 + -1.89716498E-16 -4.42111240E-16 3.13431120E-32 -1.11893610E-31 -1.09732929E-32 + 1.73165479E-31 8.09713002E-16 1.88693774E-15 -1.33772896E-31 4.77563688E-31 + 4.68341871E-32 -7.39072994E-31 3.15437518E-30 7.23116043E-17 1.68513405E-16 + -1.19466190E-32 4.26489341E-32 4.18253776E-33 -6.60030823E-32 2.81702195E-31 + 2.51574788E-32 +Spin SCF Density R N= 36 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 +Mulliken Charges R N= 1 + -1.00000000E+00 +ONIOM Charges I N= 16 + -1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 1 + 1 +Atom Modifiers I N= 1 + 0 +Force Field I 0 +Int Atom Modified Types I N= 1 + 0 +Link Atoms I N= 1 + 0 +Atom Modified MM Charges R N= 1 + 0.00000000E+00 +Link Distances R N= 4 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Cartesian Gradient R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Dipole Moment R N= 3 + 1.53653114E-15 -6.46800162E-15 -5.81657273E-16 +Quadrupole Moment R N= 6 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.26744771E-30 2.92300135E-31 + -1.24336651E-30 +Anisotropic Hyperfine tensors R N= 6 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 +Isotropic Hyperfine splittings R N= 1 + 0.00000000E+00 +QEq coupling tensors R N= 6 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 +ETran NETS I 20 +ETran NETV I 48 +ETran scalars I N= 20 + 3 16 1 10 -3 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +ETran spin I N= 3 + 2 2 2 +ETran sym I N= 3 + 0 0 0 +ETran state values R N= 48 + -3.10183366E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 -3.10183366E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 -3.10183366E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/atomdb/test/data/gaussian/atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk b/atomdb/test/data/gaussian/atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk new file mode 100644 index 00000000..c82d42f4 --- /dev/null +++ b/atomdb/test/data/gaussian/atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk @@ -0,0 +1,658 @@ +018_Ar_N18_M1 uhf/def2-svpd stable=opt +Stability UHF Gen +Number of atoms I 1 +Info1-9 I N= 9 + 49 44 0 0 0 111 + 7 1 2 +Charge I 0 +Multiplicity I 1 +Number of electrons I 18 +Number of alpha electrons I 9 +Number of beta electrons I 9 +Number of basis functions I 27 +Number of independent functions I 27 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 1 + 18 +Nuclear charges R N= 1 + 1.80000000E+01 +Current cartesian coordinates R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Force Field I 0 +Int Atom Types I N= 1 + 0 +MM charges R N= 1 + 0.00000000E+00 +Integer atomic weights I N= 1 + 40 +Real atomic weights R N= 1 + 3.99623831E+01 +Atom fragment info I N= 1 + 0 +Atom residue num I N= 1 + 0 +Nuclear spins I N= 1 + 0 +Nuclear ZEff R N= 1 + -1.49000000E+01 +Nuclear ZNuc R N= 1 + 1.80000000E+01 +Nuclear QMom R N= 1 + 0.00000000E+00 +Nuclear GFac R N= 1 + 0.00000000E+00 +MicOpt I N= 1 + -1 +Number of contracted shells I 11 +Number of primitive shells I 21 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 2 +Largest degree of contraction I 5 +Shell types I N= 11 + 0 0 0 0 0 1 + 1 1 1 -2 -2 +Number of primitives per shell I N= 11 + 5 3 1 1 1 5 + 1 1 1 1 1 +Shell to atom map I N= 11 + 1 1 1 1 1 1 + 1 1 1 1 1 +Primitive exponents R N= 21 + 1.17971198E+04 1.77435228E+03 4.03188757E+02 1.13249340E+02 3.48352982E+01 + 5.86147750E+01 6.49220451E+00 2.71170144E+00 5.44129745E-01 2.05174111E-01 + 6.64424870E-02 3.56287073E+02 8.35931329E+01 2.61867040E+01 9.22572759E+00 + 3.39227550E+00 9.47405340E-01 2.56591351E-01 5.94914551E-02 6.96000000E-01 + 1.43094939E-01 +Contraction coefficients R N= 21 + 5.38549006E-03 4.03352083E-02 1.82563620E-01 4.73235417E-01 4.39495401E-01 + -9.35150414E-02 5.70791302E-01 4.96240750E-01 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 -8.64801785E-03 -6.30665684E-02 -2.40775894E-01 -4.84842325E-01 + -3.88511003E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 +Coordinates of each shell R N= 33 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Constraint Structure R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 1 0 0 0 2 1 + 0 0 0 0 0 -1 + 5 0 0 0 0 0 + 0 0 0 0 0 0 + 1 1 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 0 0 0 + 0 0 4 41 0 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 41 +RLSW R N= 41 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 +MxBond I 1 +NBond I N= 1 + 0 +IBond I N= 1 + 0 +RBond R N= 1 + 0.00000000E+00 +Virial Ratio R 2.000284985460799E+00 +SCF Energy R -5.266323968556851E+02 +Total Energy R -5.266323968556851E+02 +S**2 R 1.953992523340276E-14 +S**2 after annihilation R -3.375077994860506E-14 +RMS Density R 5.229429850772000E-09 +External E-field R N= 35 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +IOpCl I 1 +IROHF I 0 +Alpha Orbital Energies R N= 27 + -1.18579471E+02 -1.23309419E+01 -9.58837248E+00 -9.58837248E+00 -9.58837248E+00 + -1.27927928E+00 -5.94745144E-01 -5.94745144E-01 -5.94745144E-01 1.45488493E-01 + 1.79426906E-01 1.79426906E-01 1.79426906E-01 3.76245985E-01 3.76245985E-01 + 3.76245985E-01 3.76245985E-01 3.76245985E-01 1.07482974E+00 1.27512893E+00 + 1.27512893E+00 1.27512893E+00 1.27512893E+00 1.27512893E+00 1.46897671E+00 + 1.46897671E+00 1.46897671E+00 +Beta Orbital Energies R N= 27 + -1.18579471E+02 -1.23309419E+01 -9.58837248E+00 -9.58837248E+00 -9.58837248E+00 + -1.27927928E+00 -5.94745144E-01 -5.94745144E-01 -5.94745144E-01 1.45488493E-01 + 1.79426906E-01 1.79426906E-01 1.79426906E-01 3.76245985E-01 3.76245985E-01 + 3.76245985E-01 3.76245985E-01 3.76245985E-01 1.07482974E+00 1.27512893E+00 + 1.27512893E+00 1.27512893E+00 1.27512893E+00 1.27512893E+00 1.46897671E+00 + 1.46897671E+00 1.46897671E+00 +Alpha MO coefficients R N= 729 + 9.93810669E-01 2.28958383E-02 -1.04443177E-02 7.45141868E-03 -2.32262623E-03 + 3.03015743E-17 6.59212743E-17 1.85073579E-16 5.71629779E-17 -1.11378703E-16 + 2.35317459E-16 -1.24462343E-16 1.23051540E-16 -1.65673909E-16 1.35002888E-16 + -9.07652899E-17 6.01314401E-17 -7.59029876E-16 -4.60515533E-16 5.40959689E-16 + -5.40802781E-17 4.46166567E-16 3.80317754E-16 2.29266550E-16 -2.69205058E-16 + 2.76455644E-17 -2.21509650E-16 -3.17453919E-01 1.02876685E+00 3.27802574E-02 + -1.09643585E-02 2.90756017E-03 7.00281334E-16 3.81678012E-16 6.51129222E-16 + 1.77623057E-16 7.28449517E-16 2.34975097E-17 -3.37922007E-16 -9.20731289E-16 + 1.42470305E-16 9.22422725E-17 3.94159512E-16 -1.21760464E-16 1.40670994E-16 + -8.60927537E-16 -5.77807726E-16 -6.36234998E-16 -8.50375858E-16 -6.87057494E-17 + 4.31396009E-16 3.00937277E-16 3.17955392E-16 4.33786552E-16 1.76912738E-17 + 1.51566434E-17 6.40440579E-17 -8.76784205E-16 2.54395720E-16 3.92993578E-01 + 8.41282339E-01 -3.22901208E-01 -1.73929555E-02 -3.72331435E-02 1.42908349E-02 + 2.39767916E-03 5.13271780E-03 -1.97004109E-03 -6.58120059E-04 -1.40883926E-03 + 5.40741056E-04 -6.08928430E-17 -1.13374468E-16 5.39551316E-16 2.20703922E-16 + -3.32983808E-16 2.63287247E-16 4.21572574E-17 -2.50003475E-16 -2.63530657E-16 + 1.54536263E-16 2.03981705E-16 -2.14642486E-16 1.43537113E-16 -4.27604475E-16 + 1.12783397E-16 8.10091850E-01 -4.84124032E-01 -2.75391052E-01 -3.58527271E-02 + 2.14261713E-02 1.21881491E-02 4.94242261E-03 -2.95367194E-03 -1.68017857E-03 + -1.35660664E-03 8.10730136E-04 4.61178976E-04 -9.92080115E-17 -2.31632223E-16 + -1.06468037E-16 6.01666920E-16 5.48388503E-17 1.52343988E-16 1.12687934E-16 + 6.53014294E-18 -3.93850497E-16 -2.13558772E-16 1.51347989E-16 -1.29849567E-15 + 1.13434263E-15 -4.20723533E-16 2.86698492E-16 3.94680070E-01 1.55990589E-01 + 8.86769245E-01 -1.74675956E-02 -6.90377024E-03 -3.92462851E-02 2.40796856E-03 + 9.51708641E-04 5.41023634E-03 -6.60944316E-04 -2.61227006E-04 -1.48501314E-03 + 1.41036982E-16 -6.71960072E-17 1.17344255E-16 2.37474256E-17 4.33156907E-16 + -4.43203436E-17 -2.63391783E-16 -2.30648614E-16 -7.27474546E-17 -1.88352526E-16 + 8.97160138E-02 -5.69573500E-01 7.55094349E-01 4.13760369E-01 1.08401853E-02 + 3.46840673E-16 1.07826417E-16 4.99835330E-17 2.88560466E-17 5.50086814E-16 + 2.20036350E-16 2.96620293E-16 -8.14388371E-16 4.47491909E-17 -8.82305586E-17 + 3.19217935E-16 5.69137053E-17 2.05070385E-16 4.36295074E-16 3.28892546E-16 + 1.43338840E-16 -1.38097628E-16 -2.10683193E-16 -3.05879065E-17 3.74638364E-17 + 4.64575677E-16 3.78270205E-16 -8.97990444E-18 -3.23987488E-17 1.98845518E-16 + 1.26345326E-18 -4.07620663E-16 -6.99345312E-02 1.28925935E-01 2.50786360E-01 + -1.20719192E-01 2.22548640E-01 4.32900976E-01 -1.49651645E-01 2.75886290E-01 + 5.36653222E-01 -1.38416257E-02 2.55173590E-02 4.96362936E-02 -1.54647127E-16 + 1.57311273E-16 2.33278230E-16 -3.83318288E-17 -7.10178894E-17 -1.23220062E-17 + 2.05359240E-16 -1.13249436E-16 -6.27922990E-16 2.57092699E-16 1.86704742E-17 + -1.20088291E-16 3.40338207E-16 -6.55386602E-16 9.13553913E-16 -5.66158430E-02 + 2.46702784E-01 -1.42614573E-01 -9.77288145E-02 4.25852012E-01 -2.46177614E-01 + -1.21151224E-01 5.27914851E-01 -3.05178360E-01 -1.12055560E-02 4.88280616E-02 + -2.82266500E-02 -1.24190574E-16 1.40229255E-16 1.20076107E-16 9.39281675E-17 + -1.02997979E-16 -2.67036049E-16 1.19182748E-16 1.60972303E-17 -1.64784737E-16 + -1.09734321E-16 1.29510698E-17 -1.12744174E-16 5.77081813E-16 -5.92456835E-16 + -1.97980752E-16 2.76243265E-01 8.32008010E-02 3.42610425E-02 4.76844032E-01 + 1.43619087E-01 5.91405319E-02 5.91127995E-01 1.78039898E-01 7.33145886E-02 + 5.46747910E-02 1.64673206E-02 6.78103532E-03 1.85475218E-16 -1.85355334E-16 + 3.58401712E-17 -1.34938437E-16 -9.03175762E-18 2.21699273E-16 -2.94538759E-16 + 1.58030946E-16 2.17426902E-16 -1.00190333E-16 -2.24394695E-02 1.45281979E-01 + -5.02842301E-02 -1.11197486E+00 1.62925448E+00 -4.42298093E-17 1.26262959E-17 + -1.52800267E-16 -4.66991520E-17 2.47037744E-17 -2.31655260E-16 -7.40316243E-16 + 8.61544000E-17 -1.40858281E-15 2.65746690E-15 -2.40767308E-16 4.73875072E-15 + 4.80374166E-16 5.81799475E-17 -2.61123620E-16 6.35917233E-17 -2.05407740E-18 + 1.32358638E-15 4.34150179E-16 -1.17322327E-15 3.88455196E-16 2.58912444E-16 + -6.44008250E-18 -2.95799272E-16 2.25447273E-16 3.37505922E-15 -4.86809503E-15 + 2.05996750E-02 -3.79759883E-02 -7.38708018E-02 3.11305748E-02 -5.73899512E-02 + -1.11634796E-01 1.12157927E-01 -2.06765792E-01 -4.02200324E-01 -2.76956321E-01 + 5.10575531E-01 9.93170304E-01 -8.10839939E-17 6.46746027E-17 1.25657440E-16 + -4.53966587E-17 2.18506713E-18 3.20862117E-16 4.34492347E-17 1.29467594E-16 + -1.11740401E-17 3.05429925E-17 1.90876256E-17 -1.30686253E-16 2.27384631E-17 + 1.09784958E-15 -1.53365331E-15 -6.14729712E-02 -5.81535726E-02 1.27535662E-02 + -9.28989864E-02 -8.78826555E-02 1.92734035E-02 -3.34698533E-01 -3.16625584E-01 + 6.94386463E-02 8.26485269E-01 7.81856972E-01 -1.71467792E-01 2.30862055E-17 + 3.56840192E-17 -4.56611847E-17 9.60002472E-17 9.18004190E-17 -5.87226141E-20 + 2.90228848E-16 -4.43818417E-16 -2.45070952E-16 6.63917528E-16 8.60820505E-17 + -5.69183194E-16 2.39886558E-16 4.16380481E-15 -6.03808486E-15 -5.58582568E-02 + 4.99940392E-02 -4.12779462E-02 -8.44139356E-02 7.55518316E-02 -6.23799255E-02 + -3.04128403E-01 2.72199818E-01 -2.24743782E-01 7.50997153E-01 -6.72154544E-01 + 5.54969344E-01 -6.89168700E-17 -6.14020369E-17 -1.78233217E-16 3.47738281E-16 + 2.35348230E-16 9.53927012E-17 2.97288304E-16 -3.96599849E-17 -2.56748498E-16 + -5.66962742E-17 -3.72214042E-17 2.84666521E-16 -1.28820663E-15 1.86553016E-15 + -9.20913395E-16 1.83849223E-16 -2.64917934E-17 1.10622431E-16 5.31542356E-17 + 8.85550840E-17 9.31819114E-17 1.10993310E-16 8.55524754E-17 2.58160864E-17 + -3.15257487E-16 -3.70541552E-16 -2.17463510E-16 2.34743203E-02 -4.49154049E-03 + 5.92460579E-02 -8.06995075E-03 1.34398124E-01 1.47333224E-01 -2.81905134E-02 + 3.71849434E-01 -5.06498951E-02 8.43530661E-01 2.38258769E-18 -2.53416156E-17 + 1.77289905E-16 -4.57456372E-16 4.78664620E-16 -3.64516759E-17 4.11237577E-17 + -8.03581229E-17 -9.87935135E-17 -9.13034568E-17 -1.07715868E-16 -2.72361223E-16 + -1.08619684E-16 -8.21608685E-17 6.58656617E-16 1.50042517E-16 2.39090830E-16 + 8.81319578E-04 -9.42211842E-02 2.65259059E-02 1.12066576E-01 -8.26700708E-03 + 5.53147665E-03 -5.91365827E-01 1.66486066E-01 7.03369886E-01 -5.18866911E-02 + 3.79477510E-18 -6.52323452E-17 5.36706411E-16 -9.54832017E-16 5.29096556E-16 + 9.38236824E-17 -2.77693701E-19 2.00771145E-17 -4.62516875E-17 1.26481790E-16 + -7.44730095E-17 1.27007109E-16 -1.47218759E-16 -8.47604784E-18 -4.00695291E-16 + -1.52225886E-17 1.82672570E-16 -7.17519196E-02 9.68831348E-02 -3.78547370E-03 + 8.45769048E-02 2.25173375E-02 -4.50340692E-01 6.08073180E-01 -2.37589859E-02 + 5.30834883E-01 1.41326858E-01 -1.01398189E-18 1.05798312E-17 -1.65348325E-16 + 5.55174766E-16 -6.11408539E-16 -9.38484852E-17 -5.19121556E-17 1.03079315E-17 + -9.73540197E-17 -8.16966393E-17 2.24710356E-18 -1.38938377E-16 1.31559072E-16 + 1.47043181E-16 4.56174154E-16 1.09727932E-18 -4.74936273E-16 6.69018975E-02 + 5.36364666E-02 1.07101958E-01 1.50726431E-02 -5.62009297E-02 4.19900219E-01 + 3.36641634E-01 6.72210167E-01 9.46012948E-02 -3.52737121E-01 6.14401595E-17 + -4.02145187E-16 3.79115841E-16 2.31056193E-15 -3.78622195E-15 2.00238337E-16 + 2.70220801E-16 -7.84685078E-17 5.16030437E-16 7.78509215E-16 -2.43446078E-16 + -2.72484823E-17 -4.47335916E-16 2.32444411E-16 -5.28099266E-16 -2.17009117E-16 + -2.00738973E-16 1.09696265E-01 3.23770763E-02 -8.06871404E-02 4.69554455E-02 + 2.03105573E-02 6.88492966E-01 2.03210102E-01 -5.06421331E-01 2.94709158E-01 + 1.27476317E-01 -8.12430895E-02 6.33349713E-01 -2.59703140E+00 3.22590420E+00 + -1.20528222E+00 -1.91173652E-16 1.63805776E-16 -1.11589619E-16 -5.70406918E-16 + 7.06522195E-16 -4.95312955E-16 5.94069838E-16 -9.66294521E-16 7.63810775E-16 + -2.61503349E-16 2.84422962E-16 -1.29209429E-16 -9.35389616E-16 -7.19237842E-17 + -8.10815832E-16 -2.17683038E-15 1.90209028E-15 3.77887998E-16 3.80604811E-16 + -2.18372853E-16 1.68676652E-15 -1.80927321E-15 -7.74204710E-17 6.16364549E-16 + -1.77993839E-15 1.83778066E-15 -4.66997392E-16 -3.25796731E-16 1.68007266E-15 + -4.70124928E-16 -1.35486109E-15 5.74433777E-15 -1.70259615E-15 1.91804717E-15 + -5.92197698E-15 2.07641181E-15 -1.32657976E-15 2.15320105E-15 -9.54315347E-16 + -6.18575711E-01 4.43414903E-01 -2.56775012E-01 6.92905662E-01 1.01164441E-01 + 3.08731754E-01 -2.21308820E-01 1.28156665E-01 -3.45829906E-01 -5.04912735E-02 + 1.40213377E-16 -8.02412708E-16 2.20466958E-15 -2.60356922E-15 1.08247086E-15 + -8.03743004E-17 -3.04025945E-16 1.31084505E-15 -2.69321035E-16 -1.18561668E-15 + 4.27235603E-15 3.54784505E-16 1.60030229E-15 -4.26919297E-15 7.80419796E-17 + -1.05964107E-15 1.32606816E-15 1.18462760E-01 8.62411990E-01 4.71006280E-01 + -3.07712386E-01 2.47420490E-01 -5.91248818E-02 -4.30430684E-01 -2.35079704E-01 + 1.53579559E-01 -1.23487813E-01 -5.66988040E-17 4.88816816E-16 -2.86393119E-15 + 3.65419444E-15 -1.45964900E-15 -2.65592458E-15 2.12215778E-15 -7.73850829E-16 + -8.78181537E-15 7.08419428E-15 -2.66131227E-15 9.06470651E-15 -7.04742018E-15 + 2.90062769E-15 -3.31237558E-15 2.09785134E-15 -1.04744214E-15 6.90072007E-01 + -7.18744968E-02 1.11581607E-01 6.31413957E-01 4.92990096E-01 -3.44415627E-01 + 3.58726330E-02 -5.56904910E-02 -3.15139335E-01 -2.46051848E-01 2.52712158E-16 + -1.58134180E-15 5.34494149E-15 -6.23410131E-15 2.60496656E-15 -2.02405036E-15 + 7.67651035E-16 -1.47445315E-15 -6.72349050E-15 2.58795576E-15 -4.92897357E-15 + 6.85878024E-15 -2.84636379E-15 5.08429569E-15 -2.46848622E-15 1.09999148E-15 + -2.06174918E-15 -5.04179810E-01 -4.15998148E-01 4.31318192E-01 -1.27891028E-01 + 7.11263212E-01 2.51636645E-01 2.07625090E-01 -2.15271339E-01 6.38305394E-02 + -3.54992178E-01 -3.08676327E-16 1.61893580E-15 -6.61226506E-15 8.26635273E-15 + -2.99477362E-15 -3.87838543E-15 -4.21184912E-15 1.17097540E-15 -1.28928487E-14 + -1.39161625E-14 3.91543935E-15 1.30565070E-14 1.39242158E-14 -4.07551590E-15 + -4.27827758E-15 -4.52971733E-15 1.68560418E-15 -9.20467398E-02 -1.30180546E-01 + 8.05774431E-01 3.81698472E-01 -5.61384769E-01 4.59406196E-02 6.49732401E-02 + -4.02162822E-01 -1.90506088E-01 2.80187698E-01 6.25582679E-17 -8.06464082E-16 + 2.67728300E-15 -2.88094914E-15 1.20606827E-15 -3.38149284E-01 2.06622022E-01 + -6.47757195E-02 -1.12225872E+00 6.85742588E-01 -2.14979358E-01 1.13737613E+00 + -6.94979898E-01 2.17875241E-01 -3.73798155E-01 2.28404833E-01 -7.16046006E-02 + -8.24711318E-16 2.80060078E-15 -4.57637322E-15 -8.87485477E-15 -7.84790798E-15 + 4.29786633E-16 -1.56425730E-15 2.40004360E-15 4.15487647E-15 3.81254123E-15 + -5.12221846E-17 4.11536484E-16 -1.37493474E-15 1.30787560E-15 -5.12571339E-16 + -2.16527354E-01 -3.21478149E-01 1.04886590E-01 -7.18616663E-01 -1.06693012E+00 + 3.48100367E-01 7.28296803E-01 1.08130222E+00 -3.52789461E-01 -2.39354419E-01 + -3.55369492E-01 1.15944098E-01 -1.81447694E-16 1.95038786E-15 -1.42121636E-14 + -1.62201917E-15 9.07766384E-15 7.24702107E-16 -6.15504894E-16 6.60533559E-15 + 1.12295183E-15 -4.14624305E-15 1.75452347E-16 -1.08521912E-16 4.95630498E-16 + -6.63130633E-16 1.35788487E-16 -2.11162827E-03 -1.23258394E-01 -3.82147094E-01 + -7.00812732E-03 -4.09073192E-01 -1.26827980E+00 7.10253044E-03 4.14583621E-01 + 1.28536419E+00 -2.33424345E-03 -1.36252721E-01 -4.22434367E-01 1.77176237E-15 + 4.19746156E-15 -4.04233786E-16 -8.22219021E-16 -1.34667187E-15 -8.10733608E-16 + -2.07290983E-15 1.70741995E-16 2.66963603E-16 9.23189053E-16 +Beta MO coefficients R N= 729 + 9.93810669E-01 2.28958383E-02 -1.04443177E-02 7.45141868E-03 -2.32262623E-03 + 3.03015743E-17 6.59212743E-17 1.85073579E-16 5.71629779E-17 -1.11378703E-16 + 2.35317459E-16 -1.24462343E-16 1.23051540E-16 -1.65673909E-16 1.35002888E-16 + -9.07652899E-17 6.01314401E-17 -7.59029876E-16 -4.60515533E-16 5.40959689E-16 + -5.40802781E-17 4.46166567E-16 3.80317754E-16 2.29266550E-16 -2.69205058E-16 + 2.76455644E-17 -2.21509650E-16 -3.17453919E-01 1.02876685E+00 3.27802574E-02 + -1.09643585E-02 2.90756017E-03 7.00281334E-16 3.81678012E-16 6.51129222E-16 + 1.77623057E-16 7.28449517E-16 2.34975097E-17 -3.37922007E-16 -9.20731289E-16 + 1.42470305E-16 9.22422725E-17 3.94159512E-16 -1.21760464E-16 1.40670994E-16 + -8.60927537E-16 -5.77807726E-16 -6.36234998E-16 -8.50375858E-16 -6.87057494E-17 + 4.31396009E-16 3.00937277E-16 3.17955392E-16 4.33786552E-16 1.76912738E-17 + 1.51566434E-17 6.40440579E-17 -8.76784205E-16 2.54395720E-16 3.92993578E-01 + 8.41282339E-01 -3.22901208E-01 -1.73929555E-02 -3.72331435E-02 1.42908349E-02 + 2.39767916E-03 5.13271780E-03 -1.97004109E-03 -6.58120059E-04 -1.40883926E-03 + 5.40741056E-04 -6.08928430E-17 -1.13374468E-16 5.39551316E-16 2.20703922E-16 + -3.32983808E-16 2.63287247E-16 4.21572574E-17 -2.50003475E-16 -2.63530657E-16 + 1.54536263E-16 2.03981705E-16 -2.14642486E-16 1.43537113E-16 -4.27604475E-16 + 1.12783397E-16 8.10091850E-01 -4.84124032E-01 -2.75391052E-01 -3.58527271E-02 + 2.14261713E-02 1.21881491E-02 4.94242261E-03 -2.95367194E-03 -1.68017857E-03 + -1.35660664E-03 8.10730136E-04 4.61178976E-04 -9.92080115E-17 -2.31632223E-16 + -1.06468037E-16 6.01666920E-16 5.48388503E-17 1.52343988E-16 1.12687934E-16 + 6.53014294E-18 -3.93850497E-16 -2.13558772E-16 1.51347989E-16 -1.29849567E-15 + 1.13434263E-15 -4.20723533E-16 2.86698492E-16 3.94680070E-01 1.55990589E-01 + 8.86769245E-01 -1.74675956E-02 -6.90377024E-03 -3.92462851E-02 2.40796856E-03 + 9.51708641E-04 5.41023634E-03 -6.60944316E-04 -2.61227006E-04 -1.48501314E-03 + 1.41036982E-16 -6.71960072E-17 1.17344255E-16 2.37474256E-17 4.33156907E-16 + -4.43203436E-17 -2.63391783E-16 -2.30648614E-16 -7.27474546E-17 -1.88352526E-16 + 8.97160138E-02 -5.69573500E-01 7.55094349E-01 4.13760369E-01 1.08401853E-02 + 3.46840673E-16 1.07826417E-16 4.99835330E-17 2.88560466E-17 5.50086814E-16 + 2.20036350E-16 2.96620293E-16 -8.14388371E-16 4.47491909E-17 -8.82305586E-17 + 3.19217935E-16 5.69137053E-17 2.05070385E-16 4.36295074E-16 3.28892546E-16 + 1.43338840E-16 -1.38097628E-16 -2.10683193E-16 -3.05879065E-17 3.74638364E-17 + 4.64575677E-16 3.78270205E-16 -8.97990444E-18 -3.23987488E-17 1.98845518E-16 + 1.26345326E-18 -4.07620663E-16 -6.99345312E-02 1.28925935E-01 2.50786360E-01 + -1.20719192E-01 2.22548640E-01 4.32900976E-01 -1.49651645E-01 2.75886290E-01 + 5.36653222E-01 -1.38416257E-02 2.55173590E-02 4.96362936E-02 -1.54647127E-16 + 1.57311273E-16 2.33278230E-16 -3.83318288E-17 -7.10178894E-17 -1.23220062E-17 + 2.05359240E-16 -1.13249436E-16 -6.27922990E-16 2.57092699E-16 1.86704742E-17 + -1.20088291E-16 3.40338207E-16 -6.55386602E-16 9.13553913E-16 -5.66158430E-02 + 2.46702784E-01 -1.42614573E-01 -9.77288145E-02 4.25852012E-01 -2.46177614E-01 + -1.21151224E-01 5.27914851E-01 -3.05178360E-01 -1.12055560E-02 4.88280616E-02 + -2.82266500E-02 -1.24190574E-16 1.40229255E-16 1.20076107E-16 9.39281675E-17 + -1.02997979E-16 -2.67036049E-16 1.19182748E-16 1.60972303E-17 -1.64784737E-16 + -1.09734321E-16 1.29510698E-17 -1.12744174E-16 5.77081813E-16 -5.92456835E-16 + -1.97980752E-16 2.76243265E-01 8.32008010E-02 3.42610425E-02 4.76844032E-01 + 1.43619087E-01 5.91405319E-02 5.91127995E-01 1.78039898E-01 7.33145886E-02 + 5.46747910E-02 1.64673206E-02 6.78103532E-03 1.85475218E-16 -1.85355334E-16 + 3.58401712E-17 -1.34938437E-16 -9.03175762E-18 2.21699273E-16 -2.94538759E-16 + 1.58030946E-16 2.17426902E-16 -1.00190333E-16 -2.24394695E-02 1.45281979E-01 + -5.02842301E-02 -1.11197486E+00 1.62925448E+00 -4.42298093E-17 1.26262959E-17 + -1.52800267E-16 -4.66991520E-17 2.47037744E-17 -2.31655260E-16 -7.40316243E-16 + 8.61544000E-17 -1.40858281E-15 2.65746690E-15 -2.40767308E-16 4.73875072E-15 + 4.80374166E-16 5.81799475E-17 -2.61123620E-16 6.35917233E-17 -2.05407740E-18 + 1.32358638E-15 4.34150179E-16 -1.17322327E-15 3.88455196E-16 2.58912444E-16 + -6.44008250E-18 -2.95799272E-16 2.25447273E-16 3.37505922E-15 -4.86809503E-15 + 2.05996750E-02 -3.79759883E-02 -7.38708018E-02 3.11305748E-02 -5.73899512E-02 + -1.11634796E-01 1.12157927E-01 -2.06765792E-01 -4.02200324E-01 -2.76956321E-01 + 5.10575531E-01 9.93170304E-01 -8.10839939E-17 6.46746027E-17 1.25657440E-16 + -4.53966587E-17 2.18506713E-18 3.20862117E-16 4.34492347E-17 1.29467594E-16 + -1.11740401E-17 3.05429925E-17 1.90876256E-17 -1.30686253E-16 2.27384631E-17 + 1.09784958E-15 -1.53365331E-15 -6.14729712E-02 -5.81535726E-02 1.27535662E-02 + -9.28989864E-02 -8.78826555E-02 1.92734035E-02 -3.34698533E-01 -3.16625584E-01 + 6.94386463E-02 8.26485269E-01 7.81856972E-01 -1.71467792E-01 2.30862055E-17 + 3.56840192E-17 -4.56611847E-17 9.60002472E-17 9.18004190E-17 -5.87226141E-20 + 2.90228848E-16 -4.43818417E-16 -2.45070952E-16 6.63917528E-16 8.60820505E-17 + -5.69183194E-16 2.39886558E-16 4.16380481E-15 -6.03808486E-15 -5.58582568E-02 + 4.99940392E-02 -4.12779462E-02 -8.44139356E-02 7.55518316E-02 -6.23799255E-02 + -3.04128403E-01 2.72199818E-01 -2.24743782E-01 7.50997153E-01 -6.72154544E-01 + 5.54969344E-01 -6.89168700E-17 -6.14020369E-17 -1.78233217E-16 3.47738281E-16 + 2.35348230E-16 9.53927012E-17 2.97288304E-16 -3.96599849E-17 -2.56748498E-16 + -5.66962742E-17 -3.72214042E-17 2.84666521E-16 -1.28820663E-15 1.86553016E-15 + -9.20913395E-16 1.83849223E-16 -2.64917934E-17 1.10622431E-16 5.31542356E-17 + 8.85550840E-17 9.31819114E-17 1.10993310E-16 8.55524754E-17 2.58160864E-17 + -3.15257487E-16 -3.70541552E-16 -2.17463510E-16 2.34743203E-02 -4.49154049E-03 + 5.92460579E-02 -8.06995075E-03 1.34398124E-01 1.47333224E-01 -2.81905134E-02 + 3.71849434E-01 -5.06498951E-02 8.43530661E-01 2.38258769E-18 -2.53416156E-17 + 1.77289905E-16 -4.57456372E-16 4.78664620E-16 -3.64516759E-17 4.11237577E-17 + -8.03581229E-17 -9.87935135E-17 -9.13034568E-17 -1.07715868E-16 -2.72361223E-16 + -1.08619684E-16 -8.21608685E-17 6.58656617E-16 1.50042517E-16 2.39090830E-16 + 8.81319578E-04 -9.42211842E-02 2.65259059E-02 1.12066576E-01 -8.26700708E-03 + 5.53147665E-03 -5.91365827E-01 1.66486066E-01 7.03369886E-01 -5.18866911E-02 + 3.79477510E-18 -6.52323452E-17 5.36706411E-16 -9.54832017E-16 5.29096556E-16 + 9.38236824E-17 -2.77693701E-19 2.00771145E-17 -4.62516875E-17 1.26481790E-16 + -7.44730095E-17 1.27007109E-16 -1.47218759E-16 -8.47604784E-18 -4.00695291E-16 + -1.52225886E-17 1.82672570E-16 -7.17519196E-02 9.68831348E-02 -3.78547370E-03 + 8.45769048E-02 2.25173375E-02 -4.50340692E-01 6.08073180E-01 -2.37589859E-02 + 5.30834883E-01 1.41326858E-01 -1.01398189E-18 1.05798312E-17 -1.65348325E-16 + 5.55174766E-16 -6.11408539E-16 -9.38484852E-17 -5.19121556E-17 1.03079315E-17 + -9.73540197E-17 -8.16966393E-17 2.24710356E-18 -1.38938377E-16 1.31559072E-16 + 1.47043181E-16 4.56174154E-16 1.09727932E-18 -4.74936273E-16 6.69018975E-02 + 5.36364666E-02 1.07101958E-01 1.50726431E-02 -5.62009297E-02 4.19900219E-01 + 3.36641634E-01 6.72210167E-01 9.46012948E-02 -3.52737121E-01 6.14401595E-17 + -4.02145187E-16 3.79115841E-16 2.31056193E-15 -3.78622195E-15 2.00238337E-16 + 2.70220801E-16 -7.84685078E-17 5.16030437E-16 7.78509215E-16 -2.43446078E-16 + -2.72484823E-17 -4.47335916E-16 2.32444411E-16 -5.28099266E-16 -2.17009117E-16 + -2.00738973E-16 1.09696265E-01 3.23770763E-02 -8.06871404E-02 4.69554455E-02 + 2.03105573E-02 6.88492966E-01 2.03210102E-01 -5.06421331E-01 2.94709158E-01 + 1.27476317E-01 -8.12430895E-02 6.33349713E-01 -2.59703140E+00 3.22590420E+00 + -1.20528222E+00 -1.91173652E-16 1.63805776E-16 -1.11589619E-16 -5.70406918E-16 + 7.06522195E-16 -4.95312955E-16 5.94069838E-16 -9.66294521E-16 7.63810775E-16 + -2.61503349E-16 2.84422962E-16 -1.29209429E-16 -9.35389616E-16 -7.19237842E-17 + -8.10815832E-16 -2.17683038E-15 1.90209028E-15 3.77887998E-16 3.80604811E-16 + -2.18372853E-16 1.68676652E-15 -1.80927321E-15 -7.74204710E-17 6.16364549E-16 + -1.77993839E-15 1.83778066E-15 -4.66997392E-16 -3.25796731E-16 1.68007266E-15 + -4.70124928E-16 -1.35486109E-15 5.74433777E-15 -1.70259615E-15 1.91804717E-15 + -5.92197698E-15 2.07641181E-15 -1.32657976E-15 2.15320105E-15 -9.54315347E-16 + -6.18575711E-01 4.43414903E-01 -2.56775012E-01 6.92905662E-01 1.01164441E-01 + 3.08731754E-01 -2.21308820E-01 1.28156665E-01 -3.45829906E-01 -5.04912735E-02 + 1.40213377E-16 -8.02412708E-16 2.20466958E-15 -2.60356922E-15 1.08247086E-15 + -8.03743004E-17 -3.04025945E-16 1.31084505E-15 -2.69321035E-16 -1.18561668E-15 + 4.27235603E-15 3.54784505E-16 1.60030229E-15 -4.26919297E-15 7.80419796E-17 + -1.05964107E-15 1.32606816E-15 1.18462760E-01 8.62411990E-01 4.71006280E-01 + -3.07712386E-01 2.47420490E-01 -5.91248818E-02 -4.30430684E-01 -2.35079704E-01 + 1.53579559E-01 -1.23487813E-01 -5.66988040E-17 4.88816816E-16 -2.86393119E-15 + 3.65419444E-15 -1.45964900E-15 -2.65592458E-15 2.12215778E-15 -7.73850829E-16 + -8.78181537E-15 7.08419428E-15 -2.66131227E-15 9.06470651E-15 -7.04742018E-15 + 2.90062769E-15 -3.31237558E-15 2.09785134E-15 -1.04744214E-15 6.90072007E-01 + -7.18744968E-02 1.11581607E-01 6.31413957E-01 4.92990096E-01 -3.44415627E-01 + 3.58726330E-02 -5.56904910E-02 -3.15139335E-01 -2.46051848E-01 2.52712158E-16 + -1.58134180E-15 5.34494149E-15 -6.23410131E-15 2.60496656E-15 -2.02405036E-15 + 7.67651035E-16 -1.47445315E-15 -6.72349050E-15 2.58795576E-15 -4.92897357E-15 + 6.85878024E-15 -2.84636379E-15 5.08429569E-15 -2.46848622E-15 1.09999148E-15 + -2.06174918E-15 -5.04179810E-01 -4.15998148E-01 4.31318192E-01 -1.27891028E-01 + 7.11263212E-01 2.51636645E-01 2.07625090E-01 -2.15271339E-01 6.38305394E-02 + -3.54992178E-01 -3.08676327E-16 1.61893580E-15 -6.61226506E-15 8.26635273E-15 + -2.99477362E-15 -3.87838543E-15 -4.21184912E-15 1.17097540E-15 -1.28928487E-14 + -1.39161625E-14 3.91543935E-15 1.30565070E-14 1.39242158E-14 -4.07551590E-15 + -4.27827758E-15 -4.52971733E-15 1.68560418E-15 -9.20467398E-02 -1.30180546E-01 + 8.05774431E-01 3.81698472E-01 -5.61384769E-01 4.59406196E-02 6.49732401E-02 + -4.02162822E-01 -1.90506088E-01 2.80187698E-01 6.25582679E-17 -8.06464082E-16 + 2.67728300E-15 -2.88094914E-15 1.20606827E-15 -3.38149284E-01 2.06622022E-01 + -6.47757195E-02 -1.12225872E+00 6.85742588E-01 -2.14979358E-01 1.13737613E+00 + -6.94979898E-01 2.17875241E-01 -3.73798155E-01 2.28404833E-01 -7.16046006E-02 + -8.24711318E-16 2.80060078E-15 -4.57637322E-15 -8.87485477E-15 -7.84790798E-15 + 4.29786633E-16 -1.56425730E-15 2.40004360E-15 4.15487647E-15 3.81254123E-15 + -5.12221846E-17 4.11536484E-16 -1.37493474E-15 1.30787560E-15 -5.12571339E-16 + -2.16527354E-01 -3.21478149E-01 1.04886590E-01 -7.18616663E-01 -1.06693012E+00 + 3.48100367E-01 7.28296803E-01 1.08130222E+00 -3.52789461E-01 -2.39354419E-01 + -3.55369492E-01 1.15944098E-01 -1.81447694E-16 1.95038786E-15 -1.42121636E-14 + -1.62201917E-15 9.07766384E-15 7.24702107E-16 -6.15504894E-16 6.60533559E-15 + 1.12295183E-15 -4.14624305E-15 1.75452347E-16 -1.08521912E-16 4.95630498E-16 + -6.63130633E-16 1.35788487E-16 -2.11162827E-03 -1.23258394E-01 -3.82147094E-01 + -7.00812732E-03 -4.09073192E-01 -1.26827980E+00 7.10253044E-03 4.14583621E-01 + 1.28536419E+00 -2.33424345E-03 -1.36252721E-01 -4.22434367E-01 1.77176237E-15 + 4.19746156E-15 -4.04233786E-16 -8.22219021E-16 -1.34667187E-15 -8.10733608E-16 + -2.07290983E-15 1.70741995E-16 2.66963603E-16 9.23189053E-16 +Total SCF Density R N= 378 + 2.19297120E+00 -7.09863605E-01 2.76659884E+00 9.39163190E-02 -7.93195241E-01 + 1.14270221E+00 9.60138178E-02 -4.93552207E-01 6.23981754E-01 3.42746767E-01 + -4.51745777E-03 -6.47251846E-03 1.66098629E-02 8.87210532E-03 2.62716231E-04 + 1.48006504E-16 -3.57850822E-16 1.99985239E-15 -1.69521876E-15 4.64629621E-16 + 2.10174330E+00 -2.03425062E-16 4.07359753E-16 8.24381320E-16 -1.53226683E-15 + 7.25233003E-16 3.97624370E-16 2.10174330E+00 9.91227331E-17 -8.92965567E-16 + 2.04789380E-15 2.32391671E-16 -1.92516956E-16 -2.36746895E-15 -2.32077583E-15 + 2.10174330E+00 -3.63750868E-18 3.19210430E-16 4.37705775E-16 -3.40528558E-16 + -2.94517153E-16 2.05853916E-01 4.28957813E-16 8.80040127E-16 5.06794651E-01 + -5.64215026E-16 7.25597199E-16 1.41067120E-15 -2.37458674E-16 5.38389084E-16 + 1.42891748E-15 2.05853916E-01 -2.68913055E-15 7.27811366E-16 5.06794651E-01 + 4.70447632E-16 -7.66682769E-17 3.18064771E-16 4.36317067E-16 -8.34798590E-16 + -7.03481191E-16 2.66708737E-15 2.05853916E-01 4.23526638E-16 5.83419353E-17 + 5.06794651E-01 3.66938411E-17 -1.14167961E-15 9.75865534E-16 -3.01454698E-16 + -3.24658646E-16 3.73032980E-01 -9.80911587E-16 -4.92437850E-16 6.23041369E-01 + 4.70191377E-16 -4.62242820E-16 7.73083030E-01 7.01666308E-16 -1.14695632E-15 + -6.16301599E-16 -1.56141578E-15 6.48055434E-16 -1.01955662E-15 3.73032980E-01 + -1.30375311E-16 9.19051077E-16 6.23041369E-01 2.72559956E-16 3.63763381E-16 + 7.73083030E-01 -4.29975405E-16 2.43177605E-16 1.82231795E-16 3.46280990E-16 + -1.01983627E-15 9.01964728E-16 -2.04292065E-15 3.73032980E-01 7.52646372E-16 + -4.22237454E-16 6.23041369E-01 -2.45131335E-16 -3.84569899E-16 7.73083030E-01 + 1.94407455E-16 2.90019743E-16 -8.20189794E-17 -1.20284996E-16 -3.38620347E-17 + 3.01749758E-02 3.66049523E-16 -1.56008858E-16 5.78180664E-02 -1.82852052E-15 + -1.56621474E-16 7.14778281E-02 -2.18935316E-15 -1.70363737E-16 6.61839642E-03 + -3.71390703E-16 4.26397685E-16 5.71666341E-16 1.72709961E-16 7.08416603E-17 + 1.13427622E-15 3.01749758E-02 2.64053977E-15 6.21485014E-17 5.78180664E-02 + 8.25068324E-16 8.18250768E-17 7.14778281E-02 1.09687802E-15 -2.04115247E-16 + 6.61839642E-03 2.05025292E-16 -3.06896805E-16 8.18974382E-17 7.96596017E-17 + -9.49495382E-17 -4.16497323E-16 -1.99058534E-15 3.01749758E-02 -3.27108031E-16 + -1.68037530E-15 5.78180664E-02 -5.28625639E-16 -2.12786810E-15 7.14778281E-02 + -6.18561692E-17 -9.49801205E-17 6.61839642E-03 -1.56118090E-15 2.10727464E-17 + 3.34772538E-16 1.55303563E-16 8.78990608E-18 4.08979926E-17 -3.26862962E-17 + 3.14666399E-16 2.42802064E-16 -1.22995270E-16 -6.60387983E-17 2.95063828E-16 + -1.50180747E-16 -6.08877439E-17 2.75089086E-17 -1.39747535E-17 -6.40206802E-18 + 1.49030046E-30 -2.90435549E-16 -2.28947942E-15 6.12064578E-16 3.73059270E-16 + 6.59185254E-18 -6.57727179E-16 9.14631640E-17 1.07826322E-16 -2.19260394E-16 + 1.35655917E-16 4.16213937E-17 -3.03356059E-16 1.68933562E-16 5.65728137E-17 + -2.68995881E-17 1.55969477E-17 5.04980434E-18 5.24386697E-31 2.58682882E-30 + 1.50109153E-15 -1.53874437E-15 4.47508524E-16 2.92897818E-16 1.25759647E-18 + 3.17785887E-16 1.17288797E-15 3.52433329E-18 -6.08456557E-17 1.70034451E-16 + 1.50707190E-16 -5.44433752E-17 2.74649440E-16 1.81846598E-16 -5.80625586E-18 + 2.30576161E-17 1.70023058E-17 -9.49044697E-31 7.88643544E-31 2.24202344E-30 + 3.22179050E-16 -1.47483538E-15 1.75886465E-16 1.31761730E-16 -3.40927368E-19 + 1.08720078E-15 -1.89798681E-16 -4.87065039E-16 -1.89443187E-16 3.31980773E-17 + -7.62839562E-17 -1.63697853E-16 2.87294157E-17 -1.20891848E-16 -1.77536882E-17 + 3.11355698E-18 -1.02147903E-17 -2.39203473E-31 1.00272941E-30 8.81638147E-31 + 1.73608625E-30 1.40194135E-15 -1.57193277E-15 -2.73624366E-16 -8.89818515E-17 + -1.00116020E-17 1.85650728E-16 -5.48862374E-16 9.46196452E-16 2.11831869E-17 + -1.00762719E-16 -5.40241837E-17 3.65660542E-17 -1.54067773E-16 -8.86810099E-18 + 3.00359837E-18 -1.31793632E-17 -2.95406553E-18 -7.77141523E-31 8.76791773E-31 + 1.04672480E-30 9.22344265E-31 2.51703756E-30 7.61746189E-16 1.16050120E-16 + -3.30620080E-16 -1.67170269E-16 -6.73389387E-18 5.73227200E-16 1.83620726E-16 + -2.47366340E-16 2.48066947E-16 -1.81705447E-16 1.61748593E-16 3.33051808E-16 + -2.08082456E-16 1.80240670E-16 2.98671064E-17 -1.98766532E-17 1.74154187E-17 + -6.05501088E-31 -7.01098157E-31 5.39572536E-31 1.74273930E-31 3.70137729E-31 + 8.17706582E-31 1.76309930E-16 9.32954446E-16 -2.27000316E-17 -3.13553658E-17 + 7.80461556E-19 -1.97148122E-16 -5.76048663E-17 -5.07601432E-16 -3.54120055E-16 + 1.13636930E-16 1.08907961E-16 -4.38515596E-16 1.33534714E-16 1.01086630E-16 + -4.05767804E-17 1.26203912E-17 1.05955396E-17 -5.43383527E-31 -7.99794280E-31 + -2.07597542E-31 -3.54670107E-31 -8.12962202E-31 8.56793309E-33 9.33164698E-31 + -7.19422941E-16 5.64184420E-16 8.19303915E-17 2.03910140E-17 3.81274179E-18 + -2.66656967E-16 -4.93890355E-16 -3.01773649E-16 1.91194766E-16 3.07769328E-17 + -7.61672031E-17 2.14583467E-16 7.73563639E-18 -1.09737090E-16 2.06712123E-17 + 1.83255367E-18 -9.58739811E-18 5.62443092E-31 -2.42573389E-31 -9.77327032E-31 + -4.87469231E-31 -7.85076254E-31 -3.06851585E-31 1.00040595E-31 6.36479292E-31 + -6.35637009E-17 1.26249880E-16 7.21864778E-16 3.77885651E-16 1.17927011E-17 + -6.76054520E-16 -2.91794871E-16 5.04504204E-18 4.31120416E-16 -3.53630136E-16 + -4.48229468E-16 4.79414197E-16 -4.43551098E-16 -5.39920543E-16 4.63631340E-17 + -4.08352954E-17 -5.05163516E-17 6.43545356E-31 -2.39938948E-31 -5.66467289E-31 + -9.09604114E-31 -4.55918555E-31 -2.70852508E-31 -2.39336579E-31 5.77114793E-31 + 2.03253006E-30 -6.47817999E-16 4.51481780E-16 6.04325693E-16 3.00212935E-16 + 1.17525275E-17 -4.52106621E-16 4.03509158E-16 -1.62841136E-16 -1.19656185E-16 + -2.58669405E-17 2.78764414E-16 -1.71087450E-16 -7.19037304E-18 3.26296189E-16 + -1.49886600E-17 -1.57861268E-18 3.08878961E-17 4.94448117E-31 -3.63662637E-32 + -2.37681201E-31 -6.30579793E-31 -1.34151298E-30 -3.46637958E-31 4.52132472E-31 + 3.22088794E-31 3.98975109E-31 1.14693501E-30 +Spin SCF Density R N= 378 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Mulliken Charges R N= 1 + 2.84217094E-14 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 1 + 1 +Atom Modifiers I N= 1 + 0 +Force Field I 0 +Int Atom Modified Types I N= 1 + 0 +Link Atoms I N= 1 + 0 +Atom Modified MM Charges R N= 1 + 0.00000000E+00 +Link Distances R N= 4 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Cartesian Gradient R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Dipole Moment R N= 3 + 1.02927857E-15 -1.02569335E-15 2.35680008E-15 +Quadrupole Moment R N= 6 + -5.32907052E-15 0.00000000E+00 3.55271368E-15 3.27476970E-15 1.21152361E-15 + 2.76843771E-15 +Anisotropic Hyperfine tensors R N= 6 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 +Isotropic Hyperfine splittings R N= 1 + 0.00000000E+00 +QEq coupling tensors R N= 6 + 0.00000000E+00 -1.19936873E-14 0.00000000E+00 -3.60069041E-13 -3.49334018E-13 + 0.00000000E+00 +ETran NETS I 20 +ETran NETV I 48 +ETran scalars I N= 20 + 3 16 1 10 -3 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +ETran spin I N= 3 + 2 2 2 +ETran sym I N= 3 + 0 0 0 +ETran state values R N= 48 + -5.26184921E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 -5.26184921E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 -5.26184921E+02 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/atomdb/test/test_gaussian.py b/atomdb/test/test_gaussian.py index a0075c2d..2a37187c 100644 --- a/atomdb/test/test_gaussian.py +++ b/atomdb/test/test_gaussian.py @@ -32,6 +32,167 @@ TEST_DATAPATH = "atomdb/test/data/" +@pytest.mark.dev +@pytest.mark.parametrize( + "atom", ["atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk", "atom_001_H_N02_M1_uhf_def2svpd_g09.fchk"] +) +def test_eval_radial_d_density(atom): + # conditional import of dev modules needed for this test + try: + from atomdb.datasets.gaussian import eval_radial_d_density + from gbasis.wrappers import from_iodata + from gbasis.evals.density import evaluate_density_gradient + from grid import UniformInteger, LinearInfiniteRTransform, AtomGrid + from iodata import load_one + + assert True + except ImportError: + pytest.skip("Gbasis or IOData modules not available, skipping test") + + # create atomic grid from 0 to 20 bohr + oned = UniformInteger(npoints=100) + rgrid = LinearInfiniteRTransform(1e-4, 20).transform_1d_grid(oned) + atgrid = AtomGrid(rgrid, degrees=[10]) + + # load the fchk file + mol_data = load_one(TEST_DATAPATH + "gaussian/" + atom) + ao_basis = from_iodata(mol_data) + + # one electron RDM from fchk file + rdm = mol_data.one_rdms["scf"] + + # evaluate gradient of the electron density on the grid + rho_grad = evaluate_density_gradient(rdm, ao_basis, atgrid.points) + # evaluate derivative of rho vs r on the grid + radial_d_rho = eval_radial_d_density(rdm, ao_basis, atgrid.points) + # compute unitary projection of r in x,y,z + unitvects = atgrid.points / np.linalg.norm(atgrid.points, axis=1)[:, None] + + # recover cartesian gradient from radial derivative (for spheric atoms) and compare + rho_grad_cart = radial_d_rho[:, None] * unitvects + + assert np.allclose(rho_grad, rho_grad_cart, rtol=1e-6) + + +@pytest.mark.dev +@pytest.mark.parametrize( + "atom", ["atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk", "atom_001_H_N02_M1_uhf_def2svpd_g09.fchk"] +) +def test_eval_radial_dd_density(atom): + # conditional import of dev modules needed for this test + try: + from atomdb.datasets.gaussian import eval_radial_d_density, eval_radial_dd_density + from gbasis.wrappers import from_iodata + from gbasis.evals.density import evaluate_density_laplacian + from grid import UniformInteger, LinearInfiniteRTransform, AtomGrid + from iodata import load_one + + assert True + except ImportError: + pytest.skip("Gbasis or IOData modules not available, skipping test") + + # create atomic grid from 0 to 20 bohr + oned = UniformInteger(npoints=100) + rgrid = LinearInfiniteRTransform(1e-4, 20).transform_1d_grid(oned) + atgrid = AtomGrid(rgrid, degrees=[10]) + + # load the fchk file + mol_data = load_one(TEST_DATAPATH + "gaussian/" + atom) + ao_basis = from_iodata(mol_data) + + # one electron RDM from fchk file + rdm = mol_data.one_rdms["scf"] + + # evaluate fisrt and second derivatives of rho vs r on the grid + radial_d_rho = eval_radial_d_density(rdm, ao_basis, atgrid.points) + radial_dd_rho = eval_radial_dd_density(rdm, ao_basis, atgrid.points) + + # evaluate gradient, hessian and laplacian of the electron density on the grid + rho_lapl = evaluate_density_laplacian(rdm, ao_basis, atgrid.points) + + # compute laplacian from first and second radial derivatives (for spheric atoms) and compare + rho_lapl_rec = radial_dd_rho + 2 * radial_d_rho / np.linalg.norm(atgrid.points, axis=1) + assert np.allclose(rho_lapl, rho_lapl_rec, rtol=1e-6) + + +@pytest.mark.dev +@pytest.mark.parametrize( + "atom", ["atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk", "atom_001_H_N02_M1_uhf_def2svpd_g09.fchk"] +) +def test_eval_orbs_radial_d_density(atom): + # conditional import of dev modules needed for this test + try: + + from atomdb.datasets.gaussian import eval_radial_d_density, eval_orbs_radial_d_density + from gbasis.wrappers import from_iodata + from grid import UniformInteger, LinearInfiniteRTransform, AtomGrid + from iodata import load_one + + assert True + except ImportError: + pytest.skip("Gbasis or IOData modules not available, skipping test") + + # create atomic grid from 0 to 20 bohr + oned = UniformInteger(npoints=100) + rgrid = LinearInfiniteRTransform(1e-4, 20).transform_1d_grid(oned) + atgrid = AtomGrid(rgrid, degrees=[10]) + + # load the fchk file + mol_data = load_one(TEST_DATAPATH + "gaussian/" + atom) + ao_basis = from_iodata(mol_data) + + # one electron RDM and MO coefficients from fchk file + rdm = mol_data.one_rdms["scf"] + + # evaluate derivative of rho vs r on the grid + radial_d_rho = eval_radial_d_density(rdm, ao_basis, atgrid.points) + + # evaluate radial derivative of the orbital densities on the grid + radial_d_rho_orbs = eval_orbs_radial_d_density(rdm, ao_basis, atgrid.points) + # compute total density from orbital densities + radial_d_rho_from_orbs = np.einsum("ij->j", radial_d_rho_orbs) + + assert np.allclose(radial_d_rho_from_orbs, radial_d_rho, rtol=1e-6) + + +@pytest.mark.dev +@pytest.mark.parametrize( + "atom", ["atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk", "atom_001_H_N02_M1_uhf_def2svpd_g09.fchk"] +) +def test_eval_orbs_radial_dd_density(atom): + # conditional import of dev modules needed for this test + try: + from atomdb.datasets.gaussian import eval_radial_dd_density, eval_orbs_radial_dd_density + from gbasis.wrappers import from_iodata + from grid import UniformInteger, LinearInfiniteRTransform, AtomGrid + from iodata import load_one + + assert True + except ImportError: + pytest.skip("Gbasis or IOData modules not available, skipping test") + + # create atomic grid from 0 to 20 bohr + oned = UniformInteger(npoints=100) + rgrid = LinearInfiniteRTransform(1e-4, 20).transform_1d_grid(oned) + atgrid = AtomGrid(rgrid, degrees=[10]) + + # load the fchk file + mol_data = load_one(TEST_DATAPATH + "gaussian/" + atom) + ao_basis = from_iodata(mol_data) + + # one electron RDM from fchk file + rdm = mol_data.one_rdms["scf"] + + # evaluate second derivatives of rho vs r on the grid + radial_dd_rho = eval_radial_dd_density(rdm, ao_basis, atgrid.points) + # evaluate second derivatives of the orbital densities on the grid + radial_dd_rho_orbs = eval_orbs_radial_dd_density(rdm, ao_basis, atgrid.points) + # compute total second derivative of the density + recov_radial_dd_rho = np.sum(radial_dd_rho_orbs, axis=0) + # compare with the total second derivative of the density + assert np.allclose(recov_radial_dd_rho, radial_dd_rho, rtol=1e-6) + + def test_compiled_gaussian_hf_data(): ### Use Be atomic data as a test case sp = load("Be", 0, 1, dataset="gaussian", datapath=TEST_DATAPATH) diff --git a/pyproject.toml b/pyproject.toml index 129b6e67..cd26854e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -91,4 +91,7 @@ extend-exclude = ["doc/*", "doc/*/*"] [tool.pytest.ini_options] minversion = "7.0" testpaths = ["tests"] -addopts = "-v" +addopts = "-m 'not dev'" +markers = [ + "dev: mark a developer test, needs extra dependencies.", +]