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( 0.3761817E+03 eV, 0.8674965E+04 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 2.573690764e-15, "Components of Laplacian in x/y/z are": "", "Total": -15.30918764, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.5615365900E+01 -0.5598169179E+01 -0.4095652564E+01", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -128.7499851, "Ellipticity of electron density": 0.003072, "eta index": -1.371055, "Stiffness": -1.366856, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1420394755E+01 -0.1418017392E+01 -0.1032313519E+01", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.375934, "Stress tensor polarizability": 0.726779 }, "2": { "CP_type": "(3,-3)", "Corresponding nucleus": "4(O )", "Position (Bohr)": "-0.000008479707 -0.000000000149 5.602015732113", "Position (Angstrom)": "-0.000004487267 -0.000000000079 2.964459060554", "Density of all electrons": 291.0483477, "Density of Alpha electrons": 145.5241738, "Density of Beta electrons": 145.5241738, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 45.97982046, "G(r) in X,Y,Z": "0.1586357887E+02 0.1229297090E+02 0.1782327069E+02", "Hamiltonian kinetic energy K(r)": 481497.8337, "Potential energy density V(r)": -481543.8135, "Energy density E(r) or H(r)": -481497.8337, "Laplacian of electron density": -1925807.415, "Electron localization function (ELF)": 0.9999984304, "Localized orbital locator (LOL)": 0.9987487434, "Local information entropy": -38.96783931, "Interaction region indicator (IRI)": 3.592391795e-13, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -291.0483477, "Sign(lambda2)*rho with promolecular approximation": -292.3577205, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.1957757437E-04", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.2735638244E+05", "Wavefunction value for orbital 1": 11.79026111, "Average local ionization energy (ALIE)": 19.71966706, "van der Waals potential (probe atom": "C ): 0.2255498951E+70 kcal/mol", "Delta-g (under promolecular approximation)": 0.05684945955, "Delta-g (under Hirshfeld partition)": 0.08556506301, "User-defined real space function": 1.0, "ESP from nuclear charges": 857043.506, "ESP from electrons": -25.26559576, "Total ESP": "0.8570182404E+06 a.u. ( 0.2332065E+08 eV, 0.5377875E+09 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 1.843933896e-10, "Components of Laplacian in x/y/z are": "", "Total": -1925807.415, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.6419485621E+06 -0.6419369148E+06 -0.6419219384E+06", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -2.645299194e+17, "Ellipticity of electron density": 1.8e-05, "eta index": -1.000041, "Stiffness": -1.000023, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1605179568E+06 -0.1605141302E+06 -0.1605117265E+06", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.000039, "Stress tensor polarizability": 0.999961 }, "3": { "CP_type": "(3,-3)", "Corresponding nucleus": "2(H )", "Position (Bohr)": "0.143935568414 -0.000001352865 1.721972727380", "Position (Angstrom)": "0.076167422643 -0.000000715906 0.911228725126", "Density of all electrons": 0.3905222678, "Density of Alpha electrons": 0.1952611339, "Density of Beta electrons": 0.1952611339, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 0.02328633243, "G(r) in X,Y,Z": "0.7172420307E-02 0.1050052367E-01 0.5613388454E-02", "Hamiltonian kinetic energy K(r)": 3.672684753, "Potential energy density V(r)": -3.695971086, "Energy density E(r) or H(r)": -3.672684753, "Laplacian of electron density": -14.59759368, "Electron localization function (ELF)": 0.9984900508, "Localized orbital locator (LOL)": 0.9625836587, "Local information entropy": 0.07685483231, "Interaction region indicator (IRI)": 7.510612598e-15, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -0.3905222678, "Sign(lambda2)*rho with promolecular approximation": -0.2849771704, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.9722573592E-03", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.6722537456E+00", "Wavefunction value for orbital 1": 4.871199793e-05, "Average local ionization energy (ALIE)": 0.8057245213, "van der Waals potential (probe atom": "C ): 0.1600360173E+23 kcal/mol", "Delta-g (under promolecular approximation)": 0.2651805044, "Delta-g (under Hirshfeld partition)": 0.4528410343, "User-defined real space function": 1.0, "ESP from nuclear charges": 21.54078332, "ESP from electrons": -8.487909638, "Total ESP": "0.1305287368E+02 a.u. ( 0.3551868E+03 eV, 0.8190809E+04 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 2.669843128e-15, "Components of Laplacian in x/y/z are": "", "Total": -14.59759368, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.5391492707E+01 -0.5373748538E+01 -0.3832352437E+01", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -111.0329308, "Ellipticity of electron density": 0.003302, "eta index": -1.406836, "Stiffness": -1.402206, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1364438182E+01 -0.1361985195E+01 -0.9695477086E+00", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.407293, "Stress tensor polarizability": 0.710584 }, "4": { "CP_type": "(3,-3)", "Corresponding nucleus": "6(H )", "Position (Bohr)": "-0.925527935001 1.375353916702 6.080018314560", "Position (Angstrom)": "-0.489768291257 0.727805949645 3.217407133938", "Density of all electrons": 0.401428335, "Density of Alpha electrons": 0.2007141675, "Density of Beta electrons": 0.2007141675, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 0.02171431788, "G(r) in X,Y,Z": "0.8097490516E-02 0.3903422291E-02 0.9713405076E-02", "Hamiltonian kinetic energy K(r)": 3.849009328, "Potential energy density V(r)": -3.870723646, "Energy density E(r) or H(r)": -3.849009328, "Laplacian of electron density": -15.30918004, "Electron localization function (ELF)": 0.9988017677, "Localized orbital locator (LOL)": 0.9665381538, "Local information entropy": 0.07844829997, "Interaction region indicator (IRI)": 2.397391595e-15, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -0.401428335, "Sign(lambda2)*rho with promolecular approximation": -0.286615308, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.3694496240E-07", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.1933150876E+00", "Wavefunction value for orbital 1": 0.0004200657508, "Average local ionization energy (ALIE)": 0.8649764855, "van der Waals potential (probe atom": "C ): 0.2895234513E+23 kcal/mol", "Delta-g (under promolecular approximation)": 0.2669837457, "Delta-g (under Hirshfeld partition)": 0.4609678429, "User-defined real space function": 1.0, "ESP from nuclear charges": 21.3989372, "ESP from electrons": -7.57449989, "Total ESP": "0.1382443731E+02 a.u. ( 0.3761821E+03 eV, 0.8674973E+04 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 8.784313056e-16, "Components of Laplacian in x/y/z are": "", "Total": -15.30918004, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.5615362516E+01 -0.5598165833E+01 -0.4095651692E+01", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -128.7498031, "Ellipticity of electron density": 0.003072, "eta index": -1.371055, "Stiffness": -1.366856, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1420393861E+01 -0.1418016505E+01 -0.1032313280E+01", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.375933, "Stress tensor polarizability": 0.72678 }, "5": { "CP_type": "(3,-3)", "Corresponding nucleus": "1(O )", "Position (Bohr)": "0.000008081585 -0.000000000008 0.000004733706", "Position (Angstrom)": "0.000004276591 -0.000000000004 0.000002504969", "Density of all electrons": 291.0512013, "Density of Alpha electrons": 145.5256006, "Density of Beta electrons": 145.5256006, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 45.88373352, "G(r) in X,Y,Z": "0.1391637679E+02 0.1863997957E+02 0.1332737716E+02", "Hamiltonian kinetic energy K(r)": 481520.4228, "Potential energy density V(r)": -481566.3065, "Energy density E(r) or H(r)": -481520.4228, "Laplacian of electron density": -1925898.156, "Electron localization function (ELF)": 0.999998437, "Localized orbital locator (LOL)": 0.9987513754, "Local information entropy": -38.96836405, "Interaction region indicator (IRI)": 6.071653832e-18, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -291.0512013, "Sign(lambda2)*rho with promolecular approximation": -292.3573266, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.1455256006E+03", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.1636342281E+11", "Wavefunction value for orbital 1": 0.001082780187, "Average local ionization energy (ALIE)": 19.65684921, "van der Waals potential (probe atom": "C ): 0.2166279271E+70 kcal/mol", "Delta-g (under promolecular approximation)": 0.05664299972, "Delta-g (under Hirshfeld partition)": 0.08514031317, "User-defined real space function": 1.0, "ESP from nuclear charges": 854165.7223, "ESP from electrons": -25.22518135, "Total ESP": "0.8541404972E+06 a.u. ( 0.2324234E+08 eV, 0.5359817E+09 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 3.116544544e-15, "Components of Laplacian in x/y/z are": "", "Total": -1925898.156, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.6419788206E+06 -0.6419669029E+06 -0.6419524327E+06", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -2.645673138e+17, "Ellipticity of electron density": 1.9e-05, "eta index": -1.000041, "Stiffness": -1.000023, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1605253881E+06 -0.1605216990E+06 -0.1605192193E+06", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.000038, "Stress tensor polarizability": 0.999962 }, "6": { "CP_type": "(3,-3)", "Corresponding nucleus": "3(H )", "Position (Bohr)": "1.618720560470 -0.000000002126 -0.593629898308", "Position (Angstrom)": "0.856590031421 -0.000000001125 -0.314135413895", "Density of all electrons": 0.4091283525, "Density of Alpha electrons": 0.2045641762, "Density of Beta electrons": 0.2045641762, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 0.02259280446, "G(r) in X,Y,Z": "0.5766344203E-02 0.1069717196E-01 0.6129288293E-02", "Hamiltonian kinetic energy K(r)": 3.963042259, "Potential energy density V(r)": -3.985635064, "Energy density E(r) or H(r)": -3.963042259, "Laplacian of electron density": -15.76179782, "Electron localization function (ELF)": 0.9987825256, "Localized orbital locator (LOL)": 0.9662786732, "Local information entropy": 0.07956438997, "Interaction region indicator (IRI)": 6.297713599e-16, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -0.4091283525, "Sign(lambda2)*rho with promolecular approximation": -0.2876917839, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.9337300038E-03", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.7274845951E+00", "Wavefunction value for orbital 1": 5.038753067e-05, "Average local ionization energy (ALIE)": 0.8075018783, "van der Waals potential (probe atom": "C ): 0.4256503557E+23 kcal/mol", "Delta-g (under promolecular approximation)": 0.267690183, "Delta-g (under Hirshfeld partition)": 0.4658969915, "User-defined real space function": 1.0, "ESP from nuclear charges": 21.78553394, "ESP from electrons": -7.535865813, "Total ESP": "0.1424966813E+02 a.u. ( 0.3877532E+03 eV, 0.8941809E+04 kcal/mol)", "Note": "The following information is for electron density", "Components of gradient in x/y/z are": "", "Norm of gradient is": 2.356288377e-16, "Components of Laplacian in x/y/z are": "", "Total": -15.76179782, "Hessian matrix": "", "Eigenvalues of Hessian": "-0.5756366308E+01 -0.5739308781E+01 -0.4266122731E+01", "Eigenvectors (columns) of Hessian": "", "Determinant of Hessian": -140.9423015, "Ellipticity of electron density": 0.002972, "eta index": -1.34932, "Stiffness": -1.345322, "Stress tensor": "", "Eigenvalues of stress tensor": "-0.1456221539E+01 -0.1454025075E+01 -0.1075388450E+01", "Eigenvectors (columns) of stress tensor": "", "Stress tensor stiffness": 1.354135, "Stress tensor polarizability": 0.738479 }, "7": { "CP_type": "(3,-1)", "Connected atoms": "5(H ) -- 4(O )", "Position (Bohr)": "-0.780698120132 -1.148712221481 6.004659478532", "Position (Angstrom)": "-0.413127653768 -0.607872329493 3.177528955272", "Density of all electrons": 0.3619074588, "Density of Alpha electrons": 0.1809537294, "Density of Beta electrons": 0.1809537294, "Spin density of electrons": 0.0, "Lagrangian kinetic energy G(r)": 0.06368974909, "G(r) in X,Y,Z": "0.2299002000E-01 0.1314855172E-01 0.2755117737E-01", "Hamiltonian kinetic energy K(r)": 0.5771949956, "Potential energy density V(r)": -0.6408847447, "Energy density E(r) or H(r)": -0.5771949956, "Laplacian of electron density": -2.054020986, "Electron localization function (ELF)": 0.9856385757, "Localized orbital locator (LOL)": 0.8923073205, "Local information entropy": 0.0726004279, "Interaction region indicator (IRI)": 3.704180743e-14, "Reduced density gradient (RDG)": 100.0, "Reduced density gradient with promolecular approximation": 100.0, "Sign(lambda2)*rho": -0.3619074588, "Sign(lambda2)*rho with promolecular approximation": -0.2238966714, "Corr. hole for alpha, ref.": "0.00000 0.00000 0.00000 : -0.3023905583E-07", "Source function, ref.": "0.00000 0.00000 0.00000 : 0.2652095438E-01", "Wavefunction value for orbital 1": 0.001430018267, "Average local ionization energy (ALIE)": 0.9011272515, "van der Waals potential (probe atom": "C ): 0.8728420538E+14 kcal/mol", "Delta-g (under promolecular approximation)": 0.5404038677, "Delta-g (under Hirshfeld partition)": 0.8479095583, "User-defined real space function": 1.0, "ESP from nuclear charges": 10.46264028, "ESP from electrons": -8.379639035, "Total ESP": "0.2083001247E+01 a.u. 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